Density-functional theory study of the effect of pressure on the elastic properties of CaB6

Chinese Physics B

Volumn 22, Issue 7, 2013, Pages

  Han, Han ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

acoustic properties; density functional theory; elastic properties; pressure effects

Indexed keywords

CHRISTOFFEL EQUATION; DUCTILE BEHAVIOR; EFFECT OF PRESSURE; ELASTIC PROPERTIES; HIGH-PRESSURE PHASE; SINGLE-PHASE MATERIALS; SLOWNESS SURFACES; YOUNG'S MODULUS;

ACOUSTIC PROPERTIES; ACOUSTICS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; HIGH PRESSURE ENGINEERING; PRESSURE EFFECTS; THERMAL CONDUCTIVITY;

ELASTICITY;

EID: 84880552083     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/22/7/077101     Document Type: Article

References (50)

1. McMahon M I and Nelmes R J 2006 Chem. Soc. Rev. 35 943 (Pubitemid 44465579)
2. Pickard C J and Needs R J 2010 Nature Mater. 9 624
3. Kolmogorov A N and Curtarolo S 2006 Phys. Rev. B 74 224507
4. Feng J, Hennig R G, Ashcroft N W and Hoffmann R 2008 Nature 451 445 (Pubitemid 351158879)
5. Li X X, Tao X M, Chen H M, Ouyang Y F and Du Y 2013 Chin. Phys. B 22 026201
6. Yu B H and Chen D 2012 Chin. Phys. B 21 060508
7. Liang H N, Ma C L, Du F, Cui Q L and Zou G T 2013 Chin. Phys. B 22 016103
8. Ji X H, Zhang Q Y, Xu J Q and Zhao Y M 2011 Prog. Solid State Chem. 39 51
9. Xu Y, Zhang L, Cui T, Li Y, Xie Y, Yu W, Ma Y and Zou G 2007 Phys. Rev. B 76 214103
10. Young D P, Hall D, Torelli M E, Fisk Z, Sarrao J L, Thompson J D, Ott H R, Oseroff S B, Goodrich R G and Zysler R 1999 Nature 397 412 (Pubitemid 29078902)
11. Kolmogorov A N, Shah S, Margine E R, Kleppe A K and Jephcoat A P 2012 Phys. Rev. Lett. 109 075501
12. Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y and Allan D C 2002 Comput. Mater Sci. 25 478 (Pubitemid 35251749)
13. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
14. Hamann D R, Schlüter M and Chiang C 1979 Phys. Rev. Lett. 43 1494
15. Fuchs M and Scheffler M 1999 Comput. Phys. Commun. 119 67
16. Gajdos M, Hummer K, Kresse G, Furthmüller J and Bechstedt F 2006 Phys. Rev. B 73 045112 (Pubitemid 43270689)
17. Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406 (Pubitemid 351503187)
18. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
19. Zhong J L, Smith M E, Sowrey F E and Newport R J 2004 Phys. Rev. B 69 224107
20. Bader R F 1994 Atoms in Molecules: A Quantum Theory (Oxford: Oxford University Press)
21. Henkelman G, Arnaldsson A and Jónsson H 2006 Comput. Mater. Sci. 36 354 (Pubitemid 44382438)
22. Bork N, Bonanos N, Rossmeisl J and Vegge T 2011 J. Appl. Phys. 109 033702
23. Zhang R F, Legut D, Lin Z J, Zhao Y S, Mao H K and Veprek S 2012 Phys. Rev. Lett. 108 255502
24. Kimura S, Nanba T, Tomikawa M, Kunii S and Kasuya T 1992 Phys. Rev. B 46 12196
25. Qian S L and Qiao J 2003 The J. Phys. Chem. A 107 7869
26. Kimura S, Nanba T, Kunii S and Kasuya T 1994 Phys. Rev. B 50 1406
27. He X K, Zeng L B, Wu Q S, Zhang L Y, Zhu K and Liu Y L 2012 Chin. Phys. B 21 067801
28. Born M and Huang K 1998 Dynamical Theory of Crystal Lattices (Oxford: Oxford University Press)
29. Wang J J, Meng F Y, Ma X Q, Xu M X and Chen L Q 2010 J. Appl. Phys. 108 034107
30. Voigt W 1928 Lehrburch der Kristallphys (Leipzig: Teubner Press)
31. Reuss A and Angew Z 1929 Math. Mech. 9 49
32. Hill R 1952 Proc. Phys. Soc. Lond. 65 349
33. Ding Y C, Chen M, Gao X Y and Jiang M H 2012 Chin. Phys. B 21 067101
34. Xu X W, Hu L, Yu X, Lu Z M, Fan Y, Li Y X and Tang C C 2011 Chin. Phys. B 20 126201
35. Havva B O, Kemal C, Engin D and Haci O 2012 Chin. Phys. B 21 047101
36. Hao X, Xu Y, Wu Z, Zhou D, Liu X, Cao X and Meng J 2006 Phys. Rev. B 74 224112
37. Kanoun M B, Goumri-Said S and Reshak A H 2009 Comput. Mater. Sci. 47 491
38. Nieto-Sanz D, Loubeyre P, Crichton W and Mezouar M 2004 Phys. Rev. B 70 214108 (Pubitemid 40239445)
39. Hu Z G, Yoshimura M, Mori Y and Sasaki T 2004 J. Cryst. Growth 260 287
40. Pugh S F 1954 Phil. Mag. 45 823
41. Shein I R and Ivanovskii A L 2008 J. Phys.: Condens. Matter 20 415218
42. Mattesini M, Ahuja R and Johansson B 2003 Phys. Rev. B 68 184108
43. Zhang R F, Veprek S and Argon A S 2007 Appl. Phys. Lett. 91 201914 (Pubitemid 350128888)
44. Frantsevich I N, Voronov F F and Bokuta S A 1982 Elastic Constants and Elastic Moduli of Metals and Insulators Handbook (Kiev: Naukova Dumka)
45. Bouhemadou A, Khenata R and Binomran S 2011 Physica B 406 2851
46. Kim K Y, Bretz K C, Every A G and Sachse W G 1996 J. Appl. Phys. 79 1857
47. Zhou Q, Zhang S and Lü Y 2001 Mater. Sci. Eng. B 83 239 (Pubitemid 32518257)
48. Najafi S K, Bucur V and Ebrahimic G 2005 Mater. Lett. 59 2035 (Pubitemid 40584216)
49. Pantea C, Stroe I, Ledbetter H, Betts J B, Zhao Y, Daemen L L, Cynn H and Migliori A 2009 Phys. Rev. B 80 024112
50. Auld B A 1973 Acoustic Fields and Waves in Solids vol I (New York: John Wiley & Sons Press)