First-principles study of structural and mechanical properties of AgB 2 and AuB2 compounds under pressure

Computational Materials Science

Volumn 51, Issue 1, 2012, Pages 83-90

  Ozisik, H B ^a,b   Colakoglu, K ^a   Deligoz, E ^b  

^a GAZI UNIVERSITY   (Turkey)

^b AKSARAY UNIVERSITY   (Turkey)

Author keywords

AgB 2; Anisotropy; AuB2; Elasticity; High pressure; Transition metal compounds

Indexed keywords

AGB 2; ANISOTROPIC FACTOR; AUB2; COHESIVE ENERGIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELASTIC PROPERTIES; EXCHANGE-CORRELATIONS; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; HIGH-PRESSURE; LATTICE DYNAMICAL PROPERTIES; PHONON DENSITY OF STATE; PHONON DISPERSION CURVES; SOUND VELOCITIES; STABLE STRUCTURES; STRUCTURAL AND MECHANICAL PROPERTIES; YOUNG'S MODULUS;

ANISOTROPY; CALCULATIONS; DEBYE TEMPERATURE; DENSITY (SPECIFIC GRAVITY); ELASTIC MODULI; ELASTICITY; LATTICE CONSTANTS; PHONONS; SHEAR FLOW; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 80052031375     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.07.043     Document Type: Article

References (41)

1. W.S. Chu, Z.Y. Wu, A. Bianconi, N.L. Saini, A. Marcelli, and W.H. Liu Spectrochim. Acta Part A 70 2008 466 470
2. J. Nagamatsu, N. Nakagawa, T. Muranaka, Y. Zenitani, and J. Akimitsu Nature (London) 410 2001 63
3. C. Buzea, and T. Yamashita Supercond. Sci. Tech. 14 2001 R115
4. V.A. Gasparov, N.S. Sidorov, I.I. Zver'kova, and M.P. Kulakov JETP Lett. 73 2001 532
5. R.B. Kaner, J.J. Gilman, and S.H. Tolbert Science 308 2005 1268 1269
6. W. Zhou, H. Wu, and T. Yildirim Phys. Rev. B 76 2007 184113
7. M.I. Matkovich, G.V. Samsonov, P. Hagenmuller, and T. Lundstrom M.I. Matkovich, Boron and Refractory Borides 1977 Springer-Verlag Berlin
8. G.V. Samsonov, and M.A. Vinitsky Handbook of Refractory Compounds 1976 Metallurgiya Moscow
9. T.I. Serebryakova, V.A. Neronov, and P.D. Peshev High-Temperature Borides 1991 Metallurgiya Moscow
10. S.K. Kwon, S.J. Youn, K.S. Kim, and B.J. Min J. Korean Phys. Soc. 46 2005 L1295 L1298
11. R. Tomita, H. Koga, T. Uchiyama, and I. Iguchi J. Phys. Soc. Jpn. 73 2004 2639 2641
12. A.K.M.A. Islam, F. Parvin, F.N. Islam, M.N. Islam, A.T.M.N. Islam, and I. Tanaka Physica C 466 2007 76 81
13. W. Obrowski Die Naturwissensch 48 1961 428
14. T. Oguchi J. Phys. Soc. Jpn. 71 2002 1495
15. F. Yang, R.S. Han, N.H. Tong, and W. Guo Chinese Phys. Lett. 19 2002 1336 1339
16. I.R. Shein, N.I. Medvedeva, A.L. Ivanovskii, arXiv: cond-mat/0412426, 2004.
17. I.R. Shein, and A.L. Ivanovskii J. Phys.: Condens. Matter 20 2008 415218
18. R. Lal, V.P.S. Awana, K.P. Singh, H. Kishan, and A.V. Narlikar Mod. Phys. Lett. B 20 2006 989 994
19. J. Pelleg, M. Rotman, and M. Sinder Physica C 466 2007 61 64
20. C. Musa, R. Orr, R. Licheri, and G. Cao Physica C 469 2009 1991 1995
21. A.K.M.A. Islam, and F. Parvin Superconductivity Research Developments James R. Tobin, 2008 Nova New York
22. G. Kresse, and J. Hafner Phys. Rev. B 47 1994 558
23. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
24. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
25. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
26. P.E. Blochl Phys. Rev. B 50 1994 17953
27. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
28. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188 5192
29. F.D. Murnaghan Proc. Natl. Acad. Sci. USA 30 1944 5390
30. Y.L. Page, and P. Saxe Phys. Rev. B 63 2001 174103
31. G.E. Dieter Mechanical Metallurgy Si Metric edition 1988 McGraw-Hill
32. R. Hill Proc. Phys. Soc. London 65 1952 349
33. V.V. Bannikov, I.R. Shein, and A.L. Ivanovskii Phys. Status Solidi-RRL 1 2007 89
34. S.F. Pugh Phil. Mag. 45 1954 833
35. I. Johnston, G. Keeler, R. Rollins, and S. Spicklemire Solid State Physics Simulations The Consortium for Upper-Level Physics Software 1996 Jhon Wiley New York
36. O.L. Anderson J. Phys. Chem. Solids 24 1963 909
37. E. Schreiber, O.L. Anderson, and N. Soga Elastic Constants and their Measurements 1973 McGraw-Hill New York
38. N. Miao, B. Sa, J. Zhou, and Z. Sun Comput. Mater. Sci. 50 2011 1559 1566
39. A. Zaoui, and M. Ferhat Solid State Communications 151 2011 867 869
40. K. Parlinski Software PHONON 2003
41. K. Parlinski, Z.Q. Li, and Y. Kawazoe Phys. Rev. Lett. 78 1997 4063