Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO3: First-principles calculations

Physica B: Condensed Matter

Volumn 405, Issue 18, 2010, Pages 4032-4039

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

^a NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

Cubic BaHfO3; Density functional theory; Electronic structure; Mechanical properties; Optical properties

Indexed keywords

AB INITIO; CHEMICAL BONDINGS; COMPLEX CONDUCTIVITY; COMPLEX DIELECTRIC FUNCTIONS; CUBIC BAHFO3; DENSITY OF STATE; EXTINCTION COEFFICIENTS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; LATTICE PARAMETERS; LOSS FUNCTIONS; PLANE WAVE; POISSON COEFFICIENTS; SPECTRAL PEAK; STRUCTURAL PARAMETER; TOTAL ENERGY CALCULATION; ULTRASOFT PSEUDOPOTENTIALS; YOUNG'S MODULUS;

BARIUM COMPOUNDS; CHEMICAL BONDS; DEBYE TEMPERATURE; DENSITY (SPECIFIC GRAVITY); DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; REFRACTIVE INDEX; STRUCTURAL PROPERTIES; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

MECHANICAL PROPERTIES;

EID: 77955467146     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2010.06.051     Document Type: Article

References (49)

1. M.L. Moreira, J. Andrs, J.A. Varela, and E. Longo Cryst. Growth. Des. 9 2009 833
2. R. Terki, H. Feraoun, G. Bertrand, and H. Aourag Phys. Status Solidi B 242 2005 1054
3. H.J. Yao, Y. Li, J.H. Luo, B. Jiang, H. Deng, and S.W. Jiang J. Funct. Mater. 35 2004 2889
4. H.H. Li, H. Wang, and H. Yan Chem. Ind. Eng. Prog. 25 2006 1309
5. C.B. Samantaray, H. Sim, and H. Hwang Microelectron. J. 36 2005 725
6. H. Wang, B. Wang, Q.K. Li, Z.Y. Zhu, R. Wang, and C.H. Woo Phys. Rev. B 75 2007 245209
7. P. Baettig, C.F. Schelle, R. LeSar, U.V. Waghmare, and N.A. Spaldin Chem. Mater. 17 2005 1376
8. C. Shi, G.J. Shao, J. Hu, B.L. Zhao, and Y.L. Lv The Chin. J. Nonferrous Met. 18 2008 1893
9. X.Y. Guo, M. Xiao, and W.J. Du Electron. Components Mater. 25 2006 1
10. H.M. Zhang, Y.Y. Chen, Y. Teraora, and N. Yamazoe J. Catal. 13 1992 432
11. L.X. Sang, Y. Liu, Q.W. Li, L.X. Xu, C.F. Ma, H.X. Dai, and H. He J. Chin. Rare Earth Soc. 24 2006 42
12. Y. Lu, Q.A. Li, N.L. Di, and Z.H. Cheng Acta Phys. Sin. 52 2003 1520
13. T. Maekawa, K. Kurosaki, and S. Yamanaka J. Alloys Compds. 407 2006 44
14. X. Yu, X.G. Luo, G.F. Chen, J. Shen, and Y.X. Li Acta Phys. Sin. 56 2007 5366
15. J. Liu, W.M. Ma, L. Wen, X.K. Li, S.F. Shen, and Y.F. Guo Acta Metall. Sin. 44 2008 381
16. Q.W. Chen, Y. Shi, and J.L. Shi J. Mater. Sci. Eng. 23 2005 128
17. J. Liu, W.M. Ma, L. Wen, X.K. Li, S.F. Shen, and Y.F. Guo Chin. J. Nonferrous Met. 18 2008 1492
18. K. Yin, W.M. Ma, L. Wen, S.F. Shen, H.D. Wang, and Y.F. Guo Chin. J. Inorg. Chem. 25 2009 1248
19. W.M. Ma, L. Wen, S.F. Shen, J. Liu, H.D. Wang, and K. Yin Acta Metall. Sin. 45 2009 759
20. H.S. Zhao, A.M. Chang, and Y.L. Wang Physica B 404 2009 2192
21. G. Lupina, G. Kozlowski, P. Dudek, J. Dabrowski, Ch. Wenger, G. Lippert, H.-J. Mssig, Ultimate Integration of Silicon, 2008, in: Proceedings of the ninth International Conference on ULIS 2008, 2008, pp. 159162.
22. G. Lupina, M. Lukosius, Ch. Wenger, P. Dudek, G. Kozlowski, H.-J. Mssig, A. Abrutis, R. Galvelis, T. Katkus, Z. Saltyte, and V. Kubilius Chem. Vap. Deposition 15 2009 167 170
23. A.R. Lpez Garca, P. de la Presa, and A.M. Rodguez Phys. Rev. B 44 1991 9708
24. G. Lupina, G. Kozlowski, J. Dabrowski, Ch. Wenger, P. Dudek, P. Zaumseil, G. Lippert, Ch. Walczyk, and H.-J. Mssig Appl. Phys. Lett. 92 2008 062906
25. B.-Z. Zhou, G.-H. Zhou, L.-Q. An, G.-J. Zhang, and S.-W. Wang Ceram. Int. 35 2009 2521
26. A. Bouhemadou, F. Djabi, and R. Khenata Phys. Lett. A 372 2008 4527
27. R. Vali Solid State Commun. 147 2008 1
28. G.-X. Ni, and Y.-X. Wang Chin. Phys. B 18 2009 1194
29. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, and S.J. Clark J. Phys.: Condens. Matter 14 2002 2717
30. F.D. Murnaghan Proc. Natl. Acad. Sci. USA 30 1944 244
31. L. Li, B.J. Kennedy, Y. Kubota, K. Kato, and R.F. Garrett J. Mater. Chem. 14 2004 263
32. C.A. Ponce, R.A. Casali, and M.A. Caravaca J. Phys.: Condens. Mater 20 2008 045213
33. A. Bouhemadou, R. Khenata, M. Chegaar, and S. Maabed Phys. Lett. A 371 2007 337
34. H.S. Chen Anisotropy of Elasticity about Metal 1996 Metallurgy Industry Press Beijing
35. S. Tian Materials Physical Properties 2004 Beijing University of Aeronautics and Astronautics Press Beijing
36. L. Fast, J.M. Wills, B. Johansson, and O. Eriksson Phys. Rev. B 51 1995 17431
37. G.V. Sin'ko, and N.A. Smirnov J. Phys.: Condens. Matter 14 2002 6989
38. M. Born, and K. Huang Dynamical Theory and Experiment I 1982 Springer-Verlag Berlin
39. W. Voigt Lehrbuch der Kristallphysik 1928 Teubner Leipzig
40. A. Reuss, and Z. Angew Math. Mech. 9 1929 49
41. R. Hill Proc. Phys. Soc. London 65 1952 349
42. B. Mayer, H. Anton, E. Bott, M. Methfessel, J. Sticht, and P.C. Schmidt Intermetallics 11 2003 23
43. Q.P. Wang, N.G. Xie, and X.L. Shi J. Univ. Sci. Technol. Beijing 26 2004 345
44. I.R. Shein, and A.L. Ivanovskii J. Phys.: Condens. Mater 20 2008 415218
45. S.F. Pugh Philos. Mag. 45 1954 833
46. H.L. Chen Advanced Inorganic Chemistry 2005 Advanced Education Press Beijing
47. D.K. Pan, C.D. Zhao, and Z.X. Zheng Structure of Matter 1989 Advanced Education Press Beijing
48. R.C. Fang Solid Spectroscopy 2003 Chinese Science Technology University Press Hefei
49. Y. Zhang, and W.M. Shen Basic of Solid Electronics 2005 Zhe Jiang University Press Hangzhou