CONDENSED MATTER THEORY GROUP: PROFESSOR CATHERINE STAMPFL

DR. CARL CUI

CONTACT DETAILS

School of Physics A28, Room 344
The University of Sydney, Australia
Phone: +61 2 903 65301
Fax: +61 2 935 17726
Email: carl.cui@sydney.edu.au

 

RESEARCH INTERESTS

First principles modeling on
(1) mechanism of diluted magnetic semiconductors
(2) defect induced magnetism in semiconductor
(3) spin injection and magnetoresistence effects
(4) superhard materials
(5) metal hydride systems

CODES

RECENT PUBLICATIONS

  1. J. Medvedeva, A. J. Freeman, X.Y Cui, C. Stampfl , and N. Newman, Half-metallicity and Efficient Spin-injection in AlN/GaN:Cr(0001) Heterostructur es, Phys. Rev. Lett. 94, 146602, 2005. [ Reprint download: pdf ]
  2. X.Y. Cui, J. Medvedeva, A. J. Freeman, B. Delley, N. Newman, and C. Stampfl, Role of embedded clustering in dilute magnetic nitrides: Cr doped GaN, Phys. Rev. Lett. 95, 256404 (2005) [ Reprint download: pdf ]
  3. X.Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl, Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors, Phys. Rev. Lett. 97, 016402 (2006). [ Reprint download: pdf ]
  4. X.Y. Cui, J. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl, Spatial Distribution and Magnetism in Poly-Cr doped GaN: First-principles Investigations, Phys. Rev. B, 75 , 155205 (2007). [ Reprint download: pdf ]
  5. X.Y. Cui, Jian Liu, Peter A. Georgiev, Ian Morrison, and D. Keith Ross, et al, 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 Phys. Rev. B 76 184443 (2007) [Reprint download: pdf ]
  6. Jian Liu, X.Y. Cui, Peter A. Georgiev, Ian Morrison, and D. Keith Ross, et al, 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 Phys. Rev. B 76 184444 (2007) [Reprint download: pdf ]
  7. X.Y. Cui, D. Fernandez-Hevia, B. Delley, A. J. Freeman, and C. Stampfl,  Embedded clustering in Cr doped AlN: General Behavior for Dilute Magnetic III-Nitride Semiconductors? J. Appl. Phys. 101 , 103917 (2007) [ Reprint download: pdf ]
  8. X. Y. Cui, B. Delley, A. J. Freeman, and C. Stampfl, Neutral and charged embedded clusters of Mn in doped GaN from first principles, Phys. Rev. B 76 , 045201 (2007) [Reprint download: pdf ]
  9. X.-Y. Cui, J. E. Medvedeva, B. Delley, A. J. Freeman, and C. Stampfl, Built-in electric field assisted spin injection in Cr and Mn δ-layer doped AlN/GaN(0001) heterostructures from first-principles, Phys. Rev. B, 78, 245317 (2008). [ Reprint download: pdf ]
  10. Aloysius Soon, X.-Y. Cui, Bernard Delley, Su-Huai Wei, and Catherine Stampfl, Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-δO, Phys. Rev. B 79 035205 (2009) [Reprint download: pdf ]
  11. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, First-principles investigation of Mn -layer doped GaN/AlN/GaN (0001) tunneling junctions, J. Appl. Phys. 106, 043711 (2009)
  12. X. Y. Cui, B. Delley, A. J. Freeman and C. Stampfl, Tunnel magnetoresistance in trilayer junctions from first-principles: Cr -layer doped GaN/AlN/GaN (0001). Journal of Magnetism and Magnetic Materials, 322, 395 (2010)
  13. X. Y. Cui, B. Delley and C. Stampfl, Bandgap engineering of polar and non-polar GaN/AlN superlattices from first principles, J. Appl. Phys. 108, 103701 (2010)
  14. X. Y. Cui, D. J. Carter, B. Delley, S. H. Wei, A. J. Freeman, M. Fuchs and C. Stampfl, Continuously tunable bandgap in GaN/AlN (0001) superlattices via built-in electric field, Phys. Rev. B 81, 155301 (2010)
  15. C.C. Shieh, X.Y. Cui, B. Delley and C. Stampfl, Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations, J. Appl. Phys. 109, 083721 (2011)
  16. X. Y. Cui, R. K. Zheng, Z. W. Liu, L. Li, B. Delley, C. Stampfl, and S. P. Ringer, Magic magnetic nanoholes for tunable semiconducting graphene, Phys. Rev. B 84, 125410 (2011)
  17. X. Y. Cui, L. Li, R. K. Zheng, Z. W. Liu, C. Stampfl, and S. P. Ringer, Quantification of Graphene based core/shell quantum dots from first principles, Appl. Phys. Lett. 99, 183102 (2011)
  18. B. D. Fulcher, X. Y. Cui, B. Delley, and C. Stampfl , Hardness analysis of cubic metal mononitrides from first principles, Phys. Rev. B, 85, 184106 (2012).
  19. X. Y. Cui, A. Soon, A. E. Phillips, R. K. Zheng, Z. W. Liu, B. Delley, S. P. Ringer, and C. Stampfl, First principles study of 3d transition metal doped Cu3N, J. Magnet. Magn. Mater. 324, 3138 (2012)
  20. L. Li, Y. Guo, X. Y. Cui, R. Zheng, K. Ohtani, C. Kong, A. V. Ceguerra, M. P. Moody, J. D. Ye, H. H. Tan, C. Jagadish, H. Liu, C. Stampfl, H. Ohno, S. P. Ringer, and F. Matsukura, Magnetism of Co-doped ZnO epitaxially grown on ZnO substrate, Phys. Rev. B 85, 174430 (2012)
  21. L. Weston, X. Y. Cui, B. Delley, and C. Stampfl, Band offsets and polarization effects in wurtzite ZnO/Mg_0.25Zn_0.75O superlattices from first-principles, Phys. Rev. B 86, 205322 (2012).
  22. X. Y. Cui, L. Li, H. W. Liu, A. V. Ceguerra, W. K. Yeoh, P. Bao, S. C. Du, H. Liu, C. Stampfl, S. P. Ringer, and R. Zheng, Defect-induced ferromagnetism in n-type Co doped ZnO epitaxial films grown on Al2O3 substrate: Interplay of dopants, vacancies, and dislocations, Submitted.
  23. K. M. Fair, X. Y. Cui, C. C. Shieh, R. K. Zheng, Z. W. Liu, B. Delley, M. J. Ford, S. P. Ringer, and C. Stampfl, Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles, Phys. Rev. B 87, 014102 (2013).
  24. X. Y. Cui, L. Li, R. K. Zheng, Z. W. Liu, C. Stampfl, and S. P. Ringer, Graphene based dots and antidots: a comprehensive study from first-principles, J. Nanoscience and Nanotechnology 13, 1251 (2013)
  25. G. Cousland, X. Y. Cui, S. Ringer, A. E. Smith, A. P. J. Stampfl and C. Stampfl, Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol % Y2O3, accepted in J. Phys. Chem. Solids. 75, 1252 (2014).
  26. L. Weston, X. Y. Cui, C. Stampfl, A. Janotti and C. G. Van de Walle, Hybrid density-functional calculations of point defects in SrZrO3, Phys. Rev. B 89, 184109 (2014).
  27. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Enhanced Oscillatory Rectification and Negative Differential Resistance in Pentamantane Diamondoid-Cumulene Systems, submitted.
  28. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, High ON-OFF conductance switching ratio via H-tautomerization in Quinone, submitted.
  29. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study, RSC Advances 5 (63), 50975 (2015).
  30. Sherif Abdulkader Tawfik, X. Y. Cui, D. J. Carter, S. P. Ringer, and C. Stampfl, Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles, Physical Chemistry Chemical Physics 17 (10), 6925 (2015).
  31. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Bi-stable magnetism and potential for voltage induced spin-crossover in dilute magnetic ferroelectrics, submitted
  32. L. Weston, X. Y. Cui, S. P. Ringer, and C. Stampfl, Surface magnetism in SrTiO3/LaAlO3 heterostructures: The role of Al vacancies, submitted
  33. G. Cousland, X. Y. Cui, A. E. Smith, C. M. Stampfl, L. Wong, M. Tayebjee, D. Yu, G. Triani, H.-J. Ruppender, L.-Y. Jang and A. P. J. Stampfl, A medium energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia, J. Appl. Phys. 115, 143502 (2014).
  34. G.P. Cousland, R.A. Mole, M.M. Elcombe, X.Y. Cui, A.E. Smith, C.M. Stampfl, A.P.J. Stampfl, Investigation of the vibrational properties of cubic yttria-stabilized zirconia: A combined experimental and theoretical study, J. Phys. Chem. Solids 75, 351 (2014).
  35. L. Weston, A. Janotti, X. Y. Cui, B. Himmetoglu, C. Stampfl and C. G. Van de Walle, Structural and electronic properties of SrZrO3 and Sr(Ti,Zr)O3 alloys, Phys. Rev. B 92, 085201 (2015).
  36. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Bi-stable magnetism and potential for voltage induced spin-crossover in dilute magnetic ferroelectrics, Phys. Rev. Lett. 114, 247601 (2015).
  37. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, High ON-OFF conductance switching ratio via H-tautomerization in Quinone, J. Chem. Theory Comput., 11, 4154 (2015).
  38. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Multiple CO2 capture in stable metal-doped graphene: a theoretical trend study, RSC Advances 5 (63), 50975 (2015).
  39. Sherif Abdulkader Tawfik, X. Y. Cui, D. J. Carter, S. P. Ringer, and C. Stampfl, Sensing sulfur-containing gases using titanium and tin decorated zigzag graphene nanoribbons from first-principles, Phys. Chem. Chem. Phys. 17 (10), 6925 (2015).
  40. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon, Phys. Chem. Chem. Phys., 2016, Accepted Manuscript.
  41. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Endohedral metallofullerenes, M@C60 (M=Ca, Na, Sr): Selective adsorption and sensing of open-shell NOx gases, submitted.
  42. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Communication: Electrical rectification of C59N: The role of anchoring and doping sites, J. Chem. Phys. 144, 021101 (2016).
  43. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Enhanced Oscillatory Rectification and Negative Differential Resistance in Pentamantane Diamondoid-Cumulene Systems, Nanoscale, 8, 3461 (2016).
  44. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Multiferroic crossover in perovskite oxides, Phys. Rev. B, 93, 165210 (2016).
  45. G. Sha, X. Y. Cui, X. Liao, M. Song, R. Zheng, C. Stampfl, and S. P. Ringer, Formation of Stable Surface Cu Monolayer on NiCu Bimetals, submitted.
  46. P. Kratzer, S. Abdulkader Tawfik, X. Y. Cui and C. Stampfl, Adsorption and element-specific detection of transition metal porphyrins by spin-dependent conductance of graphene nanoribbon, submitted.
  47. L. Weston, X. Y. Cui, S. P. Ringer and C. Stampfl, Mechanism for strong magnetoelectric coupling in dilute magnetic ferroelectrics, Phys. Rev. B, accepted.
  48. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Large spin-filtering effect in Ti-doped defective zigzag graphene nanoribbon, Phys. Chem. Chem. Phys., 2016, 18, 16224-16228.
  49. Sherif Abdulkader Tawfik, X. Y. Cui, S. P. Ringer, and C. Stampfl, Endohedral metallofullerenes, M@C60 (M=Ca, Na, Sr): Selective adsorption and sensing of open-shell NOx gases, Phys. Chem. Chem. Phys., 2016,18, 21315-21321.
  50. Sherif Abdulkader Tawfik, Leigh Weston, X. Y. Cui, S. P. Ringer, and C. Stampfl, Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex, J. Phys. Chem. Lett., 2017, 8, pp 2189–2194.

 

 

 

About CMT | Contact Webmaster | 2018 CMT Group