Theoretical calculations of mechanical, electronic, chemical bonding and optical properties of delafossite CuAlO2

Physica B: Condensed Matter

Volumn 405, Issue 8, 2010, Pages 2028-2033

  Liu, Qi Jun ^a   Liu, Zheng Tang ^a   Feng, Li Ping ^a  

^a NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

Delafossite CuAlO2; Density functional theory; Elastic constants; Electronic structure; Optical properties

Indexed keywords

ACOUSTIC VELOCITY; CHEMICAL BONDINGS; DELAFOSSITE CUALO2; DELAFOSSITES; DENSITY OF STATE; DIELECTRIC FUNCTIONS; FIRST-PRINCIPLES; GROUND STATE PROPERTIES; PLANE WAVE; POISSON COEFFICIENTS; POLARIZATION DIRECTION; STRUCTURAL PARAMETER; THEORETICAL CALCULATIONS; TOTAL ENERGY; ULTRASOFT PSEUDOPOTENTIALS; YOUNG'S MODULUS;

CHEMICAL BONDS; COPPER COMPOUNDS; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MECHANICAL PROPERTIES; STRUCTURAL PROPERTIES;

OPTICAL PROPERTIES;

EID: 77649237918     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2010.01.096     Document Type: Article

References (45)

1. Dittrich Th., Dloczik L., Guminskaya T., Lux-Steiner M.Ch., Grigorieva N., and Urban I. Appl. Phys. Lett. 85 (2004) 742
2. Zheng X.G., Taniguchi K., Takahashi A., Liu Y., and Xu C.N. Appl. Phys. Lett. 85 (2004) 1728
3. Cai J., and Gong H. J. Appl. Phys. 98 (2005) 033707
4. Banerjee A.N., Kundoo S., and Chattopadhyay K.K. Thin Solid Films 440 (2003) 5
5. Koumoto K., Koduka H., and Seo W.-S. J. Mater. Chem. 11 (2001) 251
6. Banerjee A.N., Maity R., Ghosh P.K., and Chattopadhyay K.K. Thin Solid Films 474 (2005) 261
7. Kawazoe H., Yasukawa M., Hyodo H., Kurita M., Yanagi H., and Hosono H. Nature 389 (1997) 939
8. Rodríguez-Hernández P., Muñoz A., Pellicer-Porres J., Martínez-García D., Segura A., Garro N., Chervin J.C., and Kim D. Phys. Stat. Sol. B 244 (2007) 342
9. Banerjee A.N., and Chattopadhyay K.K. Appl. Surf. Sci. 225 (2004) 243
10. Gong H., Wang Y., and Luo Y. Appl. Phys. Lett. 76 (2000) 3959
11. Banerjee A.N., Maity R., and Chattopadhyay K.K. Mater. Lett. 58 (2003) 10
12. Banerjee A.N., Nandy S., Ghosh C.K., and Chattopadhyay K.K. Thin Solid Films 515 (2007) 7324
13. Lan W., Cao W.L., Zhang M., Liu X.Q., Wang Y.Y., Xie E.Q., and Yan H. J. Mater. Sci. 44 (2009) 1594
14. Banerjee A.N., and Chattopadhyay K.K. J Appl. Phys. 97 (2005) 084308
15. Lan W., Zhang M., Dong G., Dong P., Wang Y., and Yan H. Mater. Sci. Eng. B 139 (2007) 155
16. Aston D.J., Payne D.J., Green A.J.H., Egdell R.G., Law D.S.L., Guo J., Glans P.A., Learmonth T., and Smith K.E. Phys. Rev. B 72 (2005) 195115
17. Nie X., Wei S.-H., and Zhang S.B. Phys. Rev. Lett. 88 (2002) 066405
18. Kizaki H., Sato K., and Yoshida H.K.-. Phys. Stat. Sol. C 3 (2006) 4135
19. Ingram B.J., Mason T.O., Asahi R., Park K.T., and Freeman A.J. Phys. Rev. B 64 (2001) 155114
20. Yanagi H., Inoue S., Ueda K., Kawazoe H., Hosono H., and Hamada N. J. Appl. Phys. 88 (2000) 4159
21. Kizaki H., Sato K., and -Yoshida H.K. Phys. Stat. Sol. C 3 (2006) 2771
22. Lalií M.V., Mestnik-Filho J., Carbonari A.W., Saxena R.N., and Moralles M. J. Phys. Condens. Matter 14 (2002) 5517
23. Laskowski R., Christensen N.E., Blaha P., and Palanivel B. Phys. Rev. B 79 (2009) 165209
24. Ponce C.A., Casali R.A., and Caravaca M.A. J. Phys. Condens. Mater 20 (2008) 045213
25. Bouhemadou A., Khenata R., Chegaar M., and Maabed S. Phys. Lett. A 371 (2007) 337
26. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., et al. Phys. Rev. B 46 (1992) 6671
27. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., et al. J. Phys. Condens. Matter 14 (2002) 2717
28. Murnaghan F.D. Proc. Natl. Acad. Sci. USA 30 (1944) 244
29. Jayalakshmi V., Murugan R., and Palanivel B. J. Alloys Compd. 388 (2005) 19
30. Pellicer-Porres J., Martínez-García D., Segura A., Rodríguez-Hernández P., Muñoz A., Chervin J.C., Garro N., and Kim D. Phys. Rev. B 74 (2006) 184301
31. Chen H.S. Anisotropy of Elasticity about Metal (1996), Metallurgy Industry Press, Beijing
32. Tian S. Materials Physical Properties (2004), Bei Jing Hang Kong Hang Tian University Press, Beijing
33. Fast L., Wills J.M., Johansson B., and Eriksson O. Phys. Rev. B 51 (1995) 17431
34. Sin'ko G.V., and Smirnov N.A. J. Phys. Condens. Matter 14 (2002) 6989
35. Born M., and Huang K. Dynamical Theory and Experiment I (1982), Springer, Berlin
36. Voigt W. Lehrbuch der kristallphysik (1928), Teubner, Leipzig
37. Reuss A., and Angew Z. Math. Mech. 9 (1929) 49
38. Hill R. Proc. Phys. Soc. London 65 (1952) 349
39. Mayer B., Anton H., Bott E., Methfessel M., Sticht J., and Schmidt P.C. Intermetallics 11 (2003) 23
40. Shein I.R., and Ivanovskii A.L. J. Phys. Condens. Mater 20 (2008) 415218
41. Pugh S.F. Philos. Mag. 45 (1954) 833
42. Deng X.H., Lu W., Hu Y.M., and Gu H.S. Physica B 404 (2009) 1218-1221
43. Benko F.A., and Koffyberg F.P. J. Phys. Chem. Solids 45 (1984) 57
44. Fang R.C. Solid Spectroscopy (2003), Chinese Science Technology University Press, Hefei
45. Zhang Y., and Shen W.M. Basic of Solid Electronics (2005), Zhe Jiang University Press, Hangzhou