Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X = Ir, Pd, Pt and Rh): An ab initio study

Computational Materials Science

Volumn 79, Issue , 2013, Pages 703-709

  Arikan, N ^a   Iyigor A ^a   Candan, A ^a   Ugur S ^b   Charifi, Z ^c   Baaziz, H ^c   Ugur G ^b  

^a AHI EVRAN UNIVERSITY   (Turkey)

^b GAZI UNIVERSITY   (Turkey)

^c UNIVERSITY OF M'SILA   (Algeria)

Author keywords

Ab initio calculations; Density of states; Ductility; Elastic properties; Phonon

Indexed keywords

AB INITIO CALCULATIONS; BAND STRUCTURE CALCULATION; DENSITY OF STATE; ELASTIC PROPERTIES; EXPERIMENTAL VALUES; HARMONIC APPROXIMATION; PHONON DISPERSION CURVES; THEORETICAL CALCULATIONS;

BAND STRUCTURE; DUCTILITY; ELASTIC CONSTANTS; IRIDIUM; PHONONS; PLATINUM; RHODIUM; SCANDIUM COMPOUNDS; STABILITY CRITERIA;

RHODIUM COMPOUNDS;

EID: 84883256034     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.07.041     Document Type: Article

References (32)

1. T. Shishido, J. Ye, and K. Kudou J. Alloys Compd. 291 1999 52
2. T.H. Geballe, B.T. Matthis, V.B. Compton, E. Corenzwit, G.W. Hull, and L.D. Longinotti Phys. Rev. 137 1965 A119
3. A.E. Dwight, J.W. Downy, and R.A. Conner Acta Cryst. 14 1961 75
4. R.E. Schaak, and M. Avdeev J. Solid State Chem. 177 2004 1244
5. S.R. Boona, and D.T. Morelli J. Electronik Mater. 41 2012 1199
6. L.V. Goncharuk, V.R. Sidorko, V.G. Khoruzhaya, and T.Y. Velikanov Powder Metall. Met. Ceram. 39 2000 55
7. M.J. Besnus J. Phys. F: Met. Phys. 13 1983 597
8. T. Jeong Solid State Commun. 140 2006 304
9. M. Oku, T. Shishido, T. Shinohara, T. Fukuda, Q. Sun, Y. Kawazoe, and K. Wagatsunma J. Alloys Compd. 339 2002 317
10. R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, and Y. Kawazoe Phys. Rev. B 73 2006 184102
11. M. Oku, T. Shishido, and Q. Sun J. Alloys Compd. 358 2003 264
12. C. Koenig Z. Phys. B Condens. Matter 50 1983 33
13. Z.W. Lu, B.M. Klein, and A. Zunger Phys. Rev. Lett. 75 1995 1320
14. M.A. Khan, and C. Koenig J. Phys. C9 1987 1067
15. V.I. Razumovski, E.I. Isaev, A.V. Ruban, and P.A. Korzhavyi Intermetallics 16 2008 982
16. D. Vanderbilt Phys. Rev. B 41 1990 7892
17. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch, J. Phys.:Condens. Matter 21 (2009) 395502.
18. P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
19. M. Methfessel, and A.T. Paxton Phys. Rev. B 40 1989 3616
20. S. Baroni, P. Giannozzi, and A. Testa Phys. Rev. Lett. 58 1987 1861
21. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi Rev. Mod. Phys. 73 2001 515
22. E.I. Isaev, QHA Project. < http://qe-forge.org/qha >.
23. S.Q. Wang, and H.Q. Ye Phys. Stat. Sol. (b) 240 2003 45
24. Ş. Uǧur, G. Uǧur, F. Soyalp, and R. EllialtIoǧlu J. Rare Earths 27 2009 664
25. G. Uǧur, M. Çivi, Ş. Uǧur, F. Soyalp, and R. EllialtIoǧlu J. Rare Earths 27 2009 661
26. F.D. Murnaghan Proc. Natl. Acad. Sci. USA 50 1944 697
27. M. Born, and K. Huang Dynamical Theory of Crystal Lattices 1954 Clarendon Oxford
28. S.F. Pugh Philos. Mag. 45 1954 823
29. N.F. Mott, and H. Jones The Theory of the Properties of Metals and Alloys 1936 Clarenden Press Oxford
30. Ş. Uǧur Mater. Sci. Eng.: B 162 2009 116
31. N. ArIkan J. Phys. Chem. Solids 74 2013 794
32. Ann. Chim. Phys.