Dr Xiangyuan Carl Cui

PhD 2003 Salford University (U.K.)
Research Fellow - Computational Methods
Australian Centre for Microscopy and Microanalysis

J07 - Mechanical Engineering Building
The University of Sydney

Telephone + 61 2 9114 0558
Fax + 61 2 9351 7526

Website Australian Centre for Microscopy & Microanalysis

School of Aerospace, Mechanical and Mechatronic Engineering

Personal page

Biographical details

Dr Cui is interested in the microscopy and microanalysis of a range of materials through computational simulations and state-of-the-art first-principles calculations.

Research interests

"My primary research interest lies in the theoretical understanding of the chemistry and physics of advanced materials and novel devices at the atomic level viaab initiocomputational methods, including density functional theory and molecular dynamics.

This research excites me because computational simulation, an art of making approximations, is one of the few enabling methodologies that canreduce development cycle times and costs in the material sciences. Increasingly powerful computers and smarter algorithms are making it possible toprobe and engineer the properties of advanced materials to create a cleaner, more efficient level of human impact on the Earth’secology.

While doing experiments on computers is a dream practice for me, working with expert experimentalists and realising these new materials is a dream come true!”

Selected grants

2008

  • Theory of band gap engineering of wide gap semiconductors; Cui X, Wei S, Wei S; University of Sydney/International Visiting Research Fellowship (IVRF).

Selected publications

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Journals

  • Qu, J., Du, S., Burgess, T., Wang, C., Cui, X., Gao, Q., Wang, W., Tan, H., Liu, H., Jagadish, C., Chen, H., Khan, M., Ringer, S., Zheng, R., et al (2017). 3D Atomic-Scale Insights into Anisotropic Core�Shell-Structured InGaAs Nanowires Grown by Metal�Organic Chemical Vapor Deposition. Advanced Materials, 29(31), 1-8. [More Information]
  • Gault, B., Cui, X., Moody, M., Ceguerra, A., Breen, A., Marceau, R., Ringer, S. (2017). A nexus between 3D atomistic data hybrids derived from atom probe microscopy and computational materials science: A new analysis of solute clustering in Al-alloys. Scripta Materialia, 131, 93-97. [More Information]
  • Kratzer, P., Tawfik, S., Cui, X., Stampfl, C. (2017). Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon. RSC Advances, 7(46), 29112-29121. [More Information]
  • Tawfik, S., Weston, L., Cui, X., Ringer, S., Stampfl, C. (2017). Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex. Journal of Physical Chemistry Letters, 8, 2189-2194. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Communication: Electrical rectification of C59N: The role of anchoring and doping sites. Journal of Chemical Physics, 144(2), 1-5. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases. Physical Chemistry Chemical Physics, 18(31), 21315-21321. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Enhanced oscillatory rectification and negative differential resistance in pentamantane diamondoid-cumulene systems. Nanoscale, 8(6), 3461-3466. [More Information]
  • Saadaoui, H., Luo, X., Salman, Z., Cui, X., Bao, N., Bao, P., Zheng, R., Tseng, L., Du, Y., Prokscha, T., Ringer, S., et al (2016). Intrinsic Ferromagnetism in the Diluted Magnetic Semiconductor Co:TiO2. Physical Review Letters, 117(22), 1-6. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon. Physical Chemistry Chemical Physics, 18(24), 16224-16228. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics. Physical Review B, 94(18), 1-8. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Multiferroic crossover in perovskite oxides. Physical Review B, 93(16), 1-11. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2015). Bistable Magnetism and Potential for Voltage-Induced Spin Crossover in Dilute Magnetic Ferroelectrics. Physical Review Letters, 114(24), 1-4. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone. Journal of Chemical Theory and Computation, 11(9), 4154-4158. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study. RSC Advances, 5(63), 50975-50982. [More Information]
  • Cui, X., Yen, H., Zhu, S., Zheng, R., Ringer, S. (2015). On the universality of Suzuki segregation in Binary Mg alloys from first principles. Journal of Alloys and Compounds, 620(2015), 38-41. [More Information]
  • Li, W., Cui, X., Zeng, R., Du, G., Ziqi, S., Zheng, R., Ringer, S., Dou, S. (2015). Performance modulation of alpha-MnO2 nanowires by crystal facet engineering. Scientific Reports, 5, 1-8. [More Information]
  • Tawfik, S., Cui, X., Carter, D., Ringer, S., Stampfl, C. (2015). Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles. Physical Chemistry Chemical Physics, 17(10), 6925-6932. [More Information]
  • Weston, L., Janotti, A., Cui, X., Himmetoglu, B., Stampfl, C., Van de Walle, C. (2015). Structural and electronic properties of SrZrO3 and Sr(Ti,Zr) O3 alloys. Physical Review B, 92(8), 1-7. [More Information]
  • Cousland, G., Cui, X., Smith, A., Stampfl, C., Wong, L., Tayebjee, M., Yu, D., Triani, G., Evans, P., Ruppender, H., Stampfl, A., et al (2014). A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia. Journal of Applied Physics, 115(14), 1-11. [More Information]
  • Bao, P., Wang, Y., Cui, X., Gao, Q., Yen, H., Liu, H., Yeoh, W., Liao, X., Du, S., Tan, H., Ringer, S., Zheng, R., et al (2014). Atomic-scale observation of parallel development of super elasticity and reversible plasticity in GaAs nanowires. Applied Physics Letters, 104(2), 021904-1-021904-4. [More Information]
  • Moody, M., Ceguerra, A., Breen, A., Cui, X., Gault, B., Stephenson, L., Marceau, R., Powles, R., Ringer, S. (2014). Atomically resolved tomography to directly inform simulations for structure-property relationships. Nature Communications, 5, 1-10. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2014). Density-functional prediction of a surface magnetic phase in SrTiO3/LaAlO3 heterostructures induced by al vacancies. Physical Review Letters, 113(18), 1-5. [More Information]
  • Cousland, G., Cui, X., Ringer, S., Smith, A., Stampfl, A., Stampfl, C. (2014). Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol% Y2O3. Journal of Physics and Chemistry of Solids, 75(11), 1252-1264. [More Information]
  • Zhuang, J., Yeoh, W., Cui, X., Kim, J., Shi, D., Shi, Z., Ringer, S., Wang, X., Dou, S. (2014). Enhancement of transition temperature in FExSe0.5Te0.5 film via iron. Applied Physics Letters, 104(26), 1-5. [More Information]
  • Weston, L., Janotti, A., Cui, X., Stampfl, C., Van de Walle, C. (2014). Hybrid functional calculations of point defects and hydrogen in SrZrO3. Physical Review B, 89(18), 184109-1-184109-8. [More Information]
  • Cousland, G., Mole, R., Elcombe, M., Cui, X., Smith, A., Stampfl, C., Stampfl, A. (2014). Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study. Journal of Physics and Chemistry of Solids, 75(3), 351-357. [More Information]
  • Yeoh, W., Cui, X., Gault, B., De Silva, K., Xu, X., Liu, H., Yen, H., Wong, D., Bao, P., Larson, D., Zheng, R., Ringer, S., et al (2014). On the roles of graphene oxide doping for enhanced supercurrent in MgB 2 based superconductors. Nanoscale, 6(11), 6166-6172. [More Information]
  • Zhuang, J., Yeoh, W., Cui, X., Xu, X., Du, Y., Shi, Z., Ringer, S., Wang, X., Dou, S. (2014). Unabridged phase diagram for single-phased FeSexTe1-x thin films. Scientific Reports, 4, 1-6. [More Information]
  • Du, S., Burgess, T., Loi, S., Gault, B., Gao, Q., Bao, P., Li, L., Cui, X., Yeoh, W., Tan, H., Ringer, S., Zheng, R., et al (2013). Full tip imaging in atom probe tomography. Ultramicroscopy, 124, 96-101. [More Information]
  • Cui, X., Li, L., Zheng, R., Liu, Z., Stampfl, C., Ringer, S. (2013). Graphene based dots and antidots: a comparative study from first principles. Journal of Nanoscience and Nanotechnology, 13(2), 1251-1255. [More Information]
  • Fair, K., Cui, X., Li, L., Shieh, C., Zheng, R., Liu, Z., Delley, B., Ford, M., Ringer, S., Stampfl, C. (2013). Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles. Physical Review B, 87(1), 1-7. [More Information]
  • Bao, P., Li, W., Yeoh, W., Cui, X., Kim, J., Kang, Y., Yang, W., Dou, S., Ringer, S., Zheng, R. (2013). Magnetotransport dependence on the field magnitude and direction in large area epitaxial graphene film on stretchable substrates. Applied Physics Letters, 102(9), 1-5. [More Information]
  • Rao, Y., Lei, Y., Cui, X., Liu, Z., Chen, F. (2013). Optical and magnetic properties of Cu-doped 13-atom Ag nanoclusters. Journal of Alloys and Compounds, 565, 50-55. [More Information]
  • Du, S., Burgess, T., Gault, B., Gao, Q., Bao, P., Li, L., Cui, X., Yeoh, W., Liu, H., Yao, L., Ceguerra, A., Ringer, S., Zheng, R., et al (2013). Quantitative dopant distributions in GaAs nanowires using atom probe tomography. Ultramicroscopy, 132, 186-192. [More Information]
  • Moody, M., Ceguerra, A., Breen, A., Gault, B., Cui, X., Stephenson, L., Marceau, R., Powles, R., Ringer, S. (2013). Simulation-Enhanced Atom Probe for Complete 3D Atomistic Imaging. Microscopy and Microanalysis, 19(Supp 2), 998-999. [More Information]
  • Ceguerra, A., Breen, A., Stephenson, L., Felfer, P., Araullo-Peters, V., Liddicoat, P., Cui, X., Yao, L., Haley, D., Moody, M., Cairney, J., Ringer, S., et al (2013). The rise of computational techniques in atom probe microscopy. Current Opinion in Solid State and Materials Science, 17(5), 224-235. [More Information]
  • Ceguerra, A., Cui, X., Ringer, S. (2013). Tracing the Solute Distribution and Effects in Materials by Combining Atom Probe Tomography and Atomistic Simulation: Summary of Recent Results. Microscopy and Microanalysis, 19(Suppl 2), 932-933. [More Information]
  • Gault, B., Cui, X., Moody, M., de Geuser, F., Sigli, C., Ringer, S., Deschamps, A. (2012). Atom probe microscopy investigation of Mg site occupancy within d' precipitates in an Al-Mg-Li alloy. Scripta Materialia, 66(11), 903-906. [More Information]
  • Weston, L., Cui, X., Delley, B., Stampfl, C. (2012). Band offsets and polarization effects in wurtzite ZnO/Mg 0.25 Zn 0.75 O superlattices from first principles. Physical Review B, 86(20), 1-9. [More Information]
  • Cui, X., Soon, A., Phillips, A., Zheng, R., Liu, Z., Delley, B., Ringer, S., Stampfl, C. (2012). First principles study of 3d transition metal doped Cu3N. Journal of Magnetism and Magnetic Materials, 324(19), 3138-3143. [More Information]
  • Fulcher, B., Cui, X., Delley, B., Stampfl, C. (2012). Hardness analysis of cubic metal mononitrides from first principles. Physical Review B, 85(18), 184106-1-184106-9. [More Information]
  • Li, L., Guo, Y., Cui, X., Zheng, R., Ohtani, K., Kong, C., Ceguerra, A., Moody, M., Ye, J., Tan, H., Stampfl, C., Ringer, S., et al (2012). Magnetism of Co-doped ZnO epitaxially grown on a ZnO substrate. Physical Review B, 85(17), 1-8. [More Information]
  • Bao, P., Zheng, R., Du, S., Li, L., Yeoh, W., Cui, X., Ringer, S. (2012). Single crystal kinked ZnO [001] and [110] nanowires: Synthesis, characterization, and growth/kinking mechanism. Crystal Growth and Design, 12(6), 3153-3157. [More Information]
  • Shieh, C., Cui, X., Delley, B., Stampfl, C. (2011). Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations. Journal of Applied Physics, 109(8), 083721-1-083721-8. [More Information]
  • Yeoh, W., Gault, B., Cui, X., Zhu, C., Moody, M., Li, L., Zheng, R., Li, W., Wang, X., Dou, S., Ringer, S., et al (2011). Direct Observation of Local Potassium Variation and Its Correlation to Electronic Inhomogeneity in (Ba1-xKx)Fe2As2 Pnictide. Physical Review Letters, 106, 247002-1-247002-4. [More Information]
  • Cui, X., Zheng, R., Liu, Z., Li, L., Delley, B., Stampfl, C., Ringer, S. (2011). Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity. Physical Review B, 84(12), 125410-1-125410-7. [More Information]
  • Cui, X., Zheng, R., Liu, Z., Li, L., Stampfl, C., Ringer, S. (2011). Quantification of graphene based core/shell quantum dots from first principles. Applied Physics Letters, 99(18), 183102-1-183102-3. [More Information]
  • Cheng, Y., Li, L., Wang, W., Liu, H., Ren, S., Cui, X., Zheng, R. (2011). Tunable electrical and magnetic properties of half-metallic ZnxFe3-xO4 from first principles. Physical Chemistry Chemical Physics, 13(48), 21243-21247. [More Information]
  • Cui, X., Delley, B., Stampfl, C. (2010). Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles. Journal of Applied Physics, 108(10), 103701-1-103701-10. [More Information]
  • Cui, X., Carter, D., Fuchs, M., Delley, B., Wei, S., Freeman, A., Stampfl, C. (2010). Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field. Physical Review B, 81(15), 155301-1-155301-5. [More Information]
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2010). Tunnel magnetoresistance in trilayer junctions from first principles: Cr - layer doped GaN/AlN/GaN (0 0 0 1). Journal of Magnetism and Magnetic Materials, 322(4), 395-399. [More Information]
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2009). First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions. Journal of Applied Physics, 106(4), 043711-1-043711-9. [More Information]
  • Das Arulsamy, A., Cui, X., Stampfl, C., Ratnavelu, K. (2009). Magnetoresistivity model and ionization-energy approximation for ferromagnets. Physica Status Solidi. B: Basic Research, 246(5), 1060-1071. [More Information]
  • Soon, A., Cui, X., Delley, B., Wei, S., Stampfl, C. (2009). Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-O. Physical Review B, 79(3), 035205-1-035205-15. [More Information]
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2008). Built-in electric field assisted spin injection in Cr and Mn delta-layer doped AlN/GaN(0001) heterostructures from first principles. Physical Review B, 78, 245317-1-245317-15. [More Information]
  • Cui, X., Liu, J., Georgiev, P., Morrison, I., Ross, D., Roberts, M., Andersen, K., Telling, M., Fort, D. (2007). Effect of H on the crystalline and magnetic structures of the YCo3-H(D) system. I. YCo3 from neutron powder diffraction and first-principles calculations. Physical Review B, 76, 184443-1-184443-9. [More Information]
  • Liu, J., Cui, X., Georgiev, P., Morrison, I., Ross, D., Roberts, M., Andersen, K., Telling, M., Fort, D. (2007). Effect of H on the crystalline and magnetic structures of the YCo3-H(D) system. II. YCo3-H(D)x from x-ray and neutron powder diffraction. Physical Review B, 76, 184444-1-184444-11. [More Information]
  • Cui, X., Fernandez Hevia, D., Delley, B., Freeman, A., Stampfl, C. (2007). Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors. Journal of Applied Physics, 101(10), 103917 - 1-103917 - 6. [More Information]
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2007). Neutral and charged embedded clusters of Mn in doped GaN from first principles. Physical Review B, 76(4), 045201-1-045201-12. [More Information]
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2007). Spatial distribution and magnetism in poly-Cr-doped GaN from first principles. Physical Review B, 75(15), 155205-1-155205-13. [More Information]
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2006). Magnetic metastability in tetrahedrally bonded magnetic III-Nitride semiconductors. Physical Review Letters, 97(1), 016402-1-016402-4. [More Information]
  • Cui, X., Lui, J., Morrison, I., Ross, D. (2005). Ab initio studies of structure and magnetic structure in YCo3H2. Journal of Alloys and Compounds, 404-406, 136-139. [More Information]
  • Medvedeva, J., Freeman, A., Cui, X., Stampfl, C., Newman, N. (2005). Half-metallicity and efficient spin injection in AlN/GaN : Cr (0001) heterostructure. Physical Review Letters, 94(14), 146602-1-146602-4. [More Information]
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Newman, N., Stampfl, C. (2005). Role of embedded Clustering in Dilute Magnetic Semiconductors: Cr Doped GaN. Physical Review Letters, 95(25), 256404-1-256404-4. [More Information]
  • Cote, A., Morrison, I., Cui, X., Jenkins, S., Ross, D. (2003). Ab-initio density-functional lattice-dynamics studies of ice. Canadian Journal of Physics, 81(1-2), 115-122. [More Information]
  • Cui, X., Morrison, I., Han, J. (2002). A computational study of photoisomerization in Al3O3 clusters. Journal of Chemical Physics, 117(3), 1077-1084. [More Information]

2017

  • Qu, J., Du, S., Burgess, T., Wang, C., Cui, X., Gao, Q., Wang, W., Tan, H., Liu, H., Jagadish, C., Chen, H., Khan, M., Ringer, S., Zheng, R., et al (2017). 3D Atomic-Scale Insights into Anisotropic Core�Shell-Structured InGaAs Nanowires Grown by Metal�Organic Chemical Vapor Deposition. Advanced Materials, 29(31), 1-8. [More Information]
  • Gault, B., Cui, X., Moody, M., Ceguerra, A., Breen, A., Marceau, R., Ringer, S. (2017). A nexus between 3D atomistic data hybrids derived from atom probe microscopy and computational materials science: A new analysis of solute clustering in Al-alloys. Scripta Materialia, 131, 93-97. [More Information]
  • Kratzer, P., Tawfik, S., Cui, X., Stampfl, C. (2017). Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon. RSC Advances, 7(46), 29112-29121. [More Information]
  • Tawfik, S., Weston, L., Cui, X., Ringer, S., Stampfl, C. (2017). Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex. Journal of Physical Chemistry Letters, 8, 2189-2194. [More Information]

2016

  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Communication: Electrical rectification of C59N: The role of anchoring and doping sites. Journal of Chemical Physics, 144(2), 1-5. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases. Physical Chemistry Chemical Physics, 18(31), 21315-21321. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Enhanced oscillatory rectification and negative differential resistance in pentamantane diamondoid-cumulene systems. Nanoscale, 8(6), 3461-3466. [More Information]
  • Saadaoui, H., Luo, X., Salman, Z., Cui, X., Bao, N., Bao, P., Zheng, R., Tseng, L., Du, Y., Prokscha, T., Ringer, S., et al (2016). Intrinsic Ferromagnetism in the Diluted Magnetic Semiconductor Co:TiO2. Physical Review Letters, 117(22), 1-6. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2016). Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon. Physical Chemistry Chemical Physics, 18(24), 16224-16228. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics. Physical Review B, 94(18), 1-8. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2016). Multiferroic crossover in perovskite oxides. Physical Review B, 93(16), 1-11. [More Information]

2015

  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2015). Bistable Magnetism and Potential for Voltage-Induced Spin Crossover in Dilute Magnetic Ferroelectrics. Physical Review Letters, 114(24), 1-4. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone. Journal of Chemical Theory and Computation, 11(9), 4154-4158. [More Information]
  • Tawfik, S., Cui, X., Ringer, S., Stampfl, C. (2015). Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study. RSC Advances, 5(63), 50975-50982. [More Information]
  • Cui, X., Yen, H., Zhu, S., Zheng, R., Ringer, S. (2015). On the universality of Suzuki segregation in Binary Mg alloys from first principles. Journal of Alloys and Compounds, 620(2015), 38-41. [More Information]
  • Li, W., Cui, X., Zeng, R., Du, G., Ziqi, S., Zheng, R., Ringer, S., Dou, S. (2015). Performance modulation of alpha-MnO2 nanowires by crystal facet engineering. Scientific Reports, 5, 1-8. [More Information]
  • Tawfik, S., Cui, X., Carter, D., Ringer, S., Stampfl, C. (2015). Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles. Physical Chemistry Chemical Physics, 17(10), 6925-6932. [More Information]
  • Weston, L., Janotti, A., Cui, X., Himmetoglu, B., Stampfl, C., Van de Walle, C. (2015). Structural and electronic properties of SrZrO3 and Sr(Ti,Zr) O3 alloys. Physical Review B, 92(8), 1-7. [More Information]

2014

  • Cousland, G., Cui, X., Smith, A., Stampfl, C., Wong, L., Tayebjee, M., Yu, D., Triani, G., Evans, P., Ruppender, H., Stampfl, A., et al (2014). A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia. Journal of Applied Physics, 115(14), 1-11. [More Information]
  • Bao, P., Wang, Y., Cui, X., Gao, Q., Yen, H., Liu, H., Yeoh, W., Liao, X., Du, S., Tan, H., Ringer, S., Zheng, R., et al (2014). Atomic-scale observation of parallel development of super elasticity and reversible plasticity in GaAs nanowires. Applied Physics Letters, 104(2), 021904-1-021904-4. [More Information]
  • Moody, M., Ceguerra, A., Breen, A., Cui, X., Gault, B., Stephenson, L., Marceau, R., Powles, R., Ringer, S. (2014). Atomically resolved tomography to directly inform simulations for structure-property relationships. Nature Communications, 5, 1-10. [More Information]
  • Weston, L., Cui, X., Ringer, S., Stampfl, C. (2014). Density-functional prediction of a surface magnetic phase in SrTiO3/LaAlO3 heterostructures induced by al vacancies. Physical Review Letters, 113(18), 1-5. [More Information]
  • Cousland, G., Cui, X., Ringer, S., Smith, A., Stampfl, A., Stampfl, C. (2014). Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol% Y2O3. Journal of Physics and Chemistry of Solids, 75(11), 1252-1264. [More Information]
  • Zhuang, J., Yeoh, W., Cui, X., Kim, J., Shi, D., Shi, Z., Ringer, S., Wang, X., Dou, S. (2014). Enhancement of transition temperature in FExSe0.5Te0.5 film via iron. Applied Physics Letters, 104(26), 1-5. [More Information]
  • Weston, L., Janotti, A., Cui, X., Stampfl, C., Van de Walle, C. (2014). Hybrid functional calculations of point defects and hydrogen in SrZrO3. Physical Review B, 89(18), 184109-1-184109-8. [More Information]
  • Cousland, G., Mole, R., Elcombe, M., Cui, X., Smith, A., Stampfl, C., Stampfl, A. (2014). Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study. Journal of Physics and Chemistry of Solids, 75(3), 351-357. [More Information]
  • Yeoh, W., Cui, X., Gault, B., De Silva, K., Xu, X., Liu, H., Yen, H., Wong, D., Bao, P., Larson, D., Zheng, R., Ringer, S., et al (2014). On the roles of graphene oxide doping for enhanced supercurrent in MgB 2 based superconductors. Nanoscale, 6(11), 6166-6172. [More Information]
  • Zhuang, J., Yeoh, W., Cui, X., Xu, X., Du, Y., Shi, Z., Ringer, S., Wang, X., Dou, S. (2014). Unabridged phase diagram for single-phased FeSexTe1-x thin films. Scientific Reports, 4, 1-6. [More Information]

2013

  • Du, S., Burgess, T., Loi, S., Gault, B., Gao, Q., Bao, P., Li, L., Cui, X., Yeoh, W., Tan, H., Ringer, S., Zheng, R., et al (2013). Full tip imaging in atom probe tomography. Ultramicroscopy, 124, 96-101. [More Information]
  • Cui, X., Li, L., Zheng, R., Liu, Z., Stampfl, C., Ringer, S. (2013). Graphene based dots and antidots: a comparative study from first principles. Journal of Nanoscience and Nanotechnology, 13(2), 1251-1255. [More Information]
  • Fair, K., Cui, X., Li, L., Shieh, C., Zheng, R., Liu, Z., Delley, B., Ford, M., Ringer, S., Stampfl, C. (2013). Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles. Physical Review B, 87(1), 1-7. [More Information]
  • Bao, P., Li, W., Yeoh, W., Cui, X., Kim, J., Kang, Y., Yang, W., Dou, S., Ringer, S., Zheng, R. (2013). Magnetotransport dependence on the field magnitude and direction in large area epitaxial graphene film on stretchable substrates. Applied Physics Letters, 102(9), 1-5. [More Information]
  • Rao, Y., Lei, Y., Cui, X., Liu, Z., Chen, F. (2013). Optical and magnetic properties of Cu-doped 13-atom Ag nanoclusters. Journal of Alloys and Compounds, 565, 50-55. [More Information]
  • Du, S., Burgess, T., Gault, B., Gao, Q., Bao, P., Li, L., Cui, X., Yeoh, W., Liu, H., Yao, L., Ceguerra, A., Ringer, S., Zheng, R., et al (2013). Quantitative dopant distributions in GaAs nanowires using atom probe tomography. Ultramicroscopy, 132, 186-192. [More Information]
  • Moody, M., Ceguerra, A., Breen, A., Gault, B., Cui, X., Stephenson, L., Marceau, R., Powles, R., Ringer, S. (2013). Simulation-Enhanced Atom Probe for Complete 3D Atomistic Imaging. Microscopy and Microanalysis, 19(Supp 2), 998-999. [More Information]
  • Ceguerra, A., Breen, A., Stephenson, L., Felfer, P., Araullo-Peters, V., Liddicoat, P., Cui, X., Yao, L., Haley, D., Moody, M., Cairney, J., Ringer, S., et al (2013). The rise of computational techniques in atom probe microscopy. Current Opinion in Solid State and Materials Science, 17(5), 224-235. [More Information]
  • Ceguerra, A., Cui, X., Ringer, S. (2013). Tracing the Solute Distribution and Effects in Materials by Combining Atom Probe Tomography and Atomistic Simulation: Summary of Recent Results. Microscopy and Microanalysis, 19(Suppl 2), 932-933. [More Information]

2012

  • Gault, B., Cui, X., Moody, M., de Geuser, F., Sigli, C., Ringer, S., Deschamps, A. (2012). Atom probe microscopy investigation of Mg site occupancy within d' precipitates in an Al-Mg-Li alloy. Scripta Materialia, 66(11), 903-906. [More Information]
  • Weston, L., Cui, X., Delley, B., Stampfl, C. (2012). Band offsets and polarization effects in wurtzite ZnO/Mg 0.25 Zn 0.75 O superlattices from first principles. Physical Review B, 86(20), 1-9. [More Information]
  • Cui, X., Soon, A., Phillips, A., Zheng, R., Liu, Z., Delley, B., Ringer, S., Stampfl, C. (2012). First principles study of 3d transition metal doped Cu3N. Journal of Magnetism and Magnetic Materials, 324(19), 3138-3143. [More Information]
  • Fulcher, B., Cui, X., Delley, B., Stampfl, C. (2012). Hardness analysis of cubic metal mononitrides from first principles. Physical Review B, 85(18), 184106-1-184106-9. [More Information]
  • Li, L., Guo, Y., Cui, X., Zheng, R., Ohtani, K., Kong, C., Ceguerra, A., Moody, M., Ye, J., Tan, H., Stampfl, C., Ringer, S., et al (2012). Magnetism of Co-doped ZnO epitaxially grown on a ZnO substrate. Physical Review B, 85(17), 1-8. [More Information]
  • Bao, P., Zheng, R., Du, S., Li, L., Yeoh, W., Cui, X., Ringer, S. (2012). Single crystal kinked ZnO [001] and [110] nanowires: Synthesis, characterization, and growth/kinking mechanism. Crystal Growth and Design, 12(6), 3153-3157. [More Information]

2011

  • Shieh, C., Cui, X., Delley, B., Stampfl, C. (2011). Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations. Journal of Applied Physics, 109(8), 083721-1-083721-8. [More Information]
  • Yeoh, W., Gault, B., Cui, X., Zhu, C., Moody, M., Li, L., Zheng, R., Li, W., Wang, X., Dou, S., Ringer, S., et al (2011). Direct Observation of Local Potassium Variation and Its Correlation to Electronic Inhomogeneity in (Ba1-xKx)Fe2As2 Pnictide. Physical Review Letters, 106, 247002-1-247002-4. [More Information]
  • Cui, X., Zheng, R., Liu, Z., Li, L., Delley, B., Stampfl, C., Ringer, S. (2011). Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity. Physical Review B, 84(12), 125410-1-125410-7. [More Information]
  • Cui, X., Zheng, R., Liu, Z., Li, L., Stampfl, C., Ringer, S. (2011). Quantification of graphene based core/shell quantum dots from first principles. Applied Physics Letters, 99(18), 183102-1-183102-3. [More Information]
  • Cheng, Y., Li, L., Wang, W., Liu, H., Ren, S., Cui, X., Zheng, R. (2011). Tunable electrical and magnetic properties of half-metallic ZnxFe3-xO4 from first principles. Physical Chemistry Chemical Physics, 13(48), 21243-21247. [More Information]

2010

  • Cui, X., Delley, B., Stampfl, C. (2010). Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles. Journal of Applied Physics, 108(10), 103701-1-103701-10. [More Information]
  • Cui, X., Carter, D., Fuchs, M., Delley, B., Wei, S., Freeman, A., Stampfl, C. (2010). Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field. Physical Review B, 81(15), 155301-1-155301-5. [More Information]
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2010). Tunnel magnetoresistance in trilayer junctions from first principles: Cr - layer doped GaN/AlN/GaN (0 0 0 1). Journal of Magnetism and Magnetic Materials, 322(4), 395-399. [More Information]

2009

  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2009). First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions. Journal of Applied Physics, 106(4), 043711-1-043711-9. [More Information]
  • Das Arulsamy, A., Cui, X., Stampfl, C., Ratnavelu, K. (2009). Magnetoresistivity model and ionization-energy approximation for ferromagnets. Physica Status Solidi. B: Basic Research, 246(5), 1060-1071. [More Information]
  • Soon, A., Cui, X., Delley, B., Wei, S., Stampfl, C. (2009). Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-O. Physical Review B, 79(3), 035205-1-035205-15. [More Information]

2008

  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2008). Built-in electric field assisted spin injection in Cr and Mn delta-layer doped AlN/GaN(0001) heterostructures from first principles. Physical Review B, 78, 245317-1-245317-15. [More Information]

2007

  • Cui, X., Liu, J., Georgiev, P., Morrison, I., Ross, D., Roberts, M., Andersen, K., Telling, M., Fort, D. (2007). Effect of H on the crystalline and magnetic structures of the YCo3-H(D) system. I. YCo3 from neutron powder diffraction and first-principles calculations. Physical Review B, 76, 184443-1-184443-9. [More Information]
  • Liu, J., Cui, X., Georgiev, P., Morrison, I., Ross, D., Roberts, M., Andersen, K., Telling, M., Fort, D. (2007). Effect of H on the crystalline and magnetic structures of the YCo3-H(D) system. II. YCo3-H(D)x from x-ray and neutron powder diffraction. Physical Review B, 76, 184444-1-184444-11. [More Information]
  • Cui, X., Fernandez Hevia, D., Delley, B., Freeman, A., Stampfl, C. (2007). Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors. Journal of Applied Physics, 101(10), 103917 - 1-103917 - 6. [More Information]
  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2007). Neutral and charged embedded clusters of Mn in doped GaN from first principles. Physical Review B, 76(4), 045201-1-045201-12. [More Information]
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Stampfl, C. (2007). Spatial distribution and magnetism in poly-Cr-doped GaN from first principles. Physical Review B, 75(15), 155205-1-155205-13. [More Information]

2006

  • Cui, X., Delley, B., Freeman, A., Stampfl, C. (2006). Magnetic metastability in tetrahedrally bonded magnetic III-Nitride semiconductors. Physical Review Letters, 97(1), 016402-1-016402-4. [More Information]

2005

  • Cui, X., Lui, J., Morrison, I., Ross, D. (2005). Ab initio studies of structure and magnetic structure in YCo3H2. Journal of Alloys and Compounds, 404-406, 136-139. [More Information]
  • Medvedeva, J., Freeman, A., Cui, X., Stampfl, C., Newman, N. (2005). Half-metallicity and efficient spin injection in AlN/GaN : Cr (0001) heterostructure. Physical Review Letters, 94(14), 146602-1-146602-4. [More Information]
  • Cui, X., Medvedeva, J., Delley, B., Freeman, A., Newman, N., Stampfl, C. (2005). Role of embedded Clustering in Dilute Magnetic Semiconductors: Cr Doped GaN. Physical Review Letters, 95(25), 256404-1-256404-4. [More Information]

2003

  • Cote, A., Morrison, I., Cui, X., Jenkins, S., Ross, D. (2003). Ab-initio density-functional lattice-dynamics studies of ice. Canadian Journal of Physics, 81(1-2), 115-122. [More Information]

2002

  • Cui, X., Morrison, I., Han, J. (2002). A computational study of photoisomerization in Al3O3 clusters. Journal of Chemical Physics, 117(3), 1077-1084. [More Information]

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