First-principles calculations of phonon and thermodynamic properties of AlRE (RE=Y, Gd, Pr, Yb) intermetallic compounds

Physica Scripta

Volumn 85, Issue 3, 2012, Pages

  Wang, Rui ^a   Wang, Shaofeng ^a   Wu, Xiaozhi ^a   Lan, Mingjian ^a,b   Song, Tingting ^a  

^a CHONGQING UNIVERSITY   (China)

^b CHONGQING TECHNOLOGY AND BUSINESS UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTANT VOLUMES; DENSITY FUNCTIONAL PERTURBATION THEORY; DENSITY OF STATE; ELECTRONIC CONTRIBUTIONS; ELECTRONIC EXCITATION; FIRST-PRINCIPLES CALCULATION; HIGH FREQUENCY; ISOTHERMAL BULK MODULUS; PARTIAL DENSITY OF STATE; PHONON DENSITY OF STATE; PHONON SPECTRUM; TEMPERATURE DEPENDENCE; TOTAL DENSITY OF STATE; TYPE STRUCTURES;

DENSITY FUNCTIONAL THEORY; GADOLINIUM; INTERMETALLICS; PHONONS; SPECIFIC HEAT; YTTERBIUM;

CALCULATIONS;

EID: 84861195743     PISSN: 00318949     EISSN: 14024896     Source Type: Journal    
DOI: 10.1088/0031-8949/85/03/035705     Document Type: Article

References (47)

1. Shi W X, Gao B, Tu G F and Li S W 2010 J. Alloys Compounds 508 480
2. Knipling K E, Dunand D C and Seidman D N 2006 Z. Metallkunde 97 24665
3. Rosalbinoa F, Angelini E, De Negri S, Saccone A and Delfino S 2003 Intermetallics 11 435
4. Nie Z R, Jin T N, Fu J B, Xu G F, Yang J J, Zhou J X and Zuo T Y 2002 Mater. Sci. Forum 1731 396
5. Srivastava V, Sanyal S P and Rajagopalan M 2008 Physica B 403 3615
6. Tao X, Ouyang Y, Liu H, Zeng F, Feng Y and Jin Z 2007 Comput. Mater. Sci. 40 226
7. Tao X, Ouyang Y, Liu H, Zeng F, Feng Y and Jin Z 2007 Physica B 399 27
8. Asta M and Ozolin V 2001 Phys. Rev. B 64 094104
9. Uur S, Arkan N, Soyalp F and Uur G 2010 Comput. Mater. Sci. 48 866
10. Pang M J, Zhan Y Z, Ling M X, Wei S J, Liu Y and Du Y 2011 Solid State Commun. 151 1135
11. Zhou J, Sa B and Sun Z 2010 Intermetallics 18 2394
12. Wang R, Wang S F and Wu X Z 2011 Solid State Commun. 151 996
13. Dagerhamn T 1967 Arkiv Kemi 27 363
14. Villars P and Calvert L D 1991 Pearsons Handbook of Crystallographic Data for Intermetallic Phases vol 1-4 (Materials Park, OH: ASM)
15. Baenziger N C and Moriarty J L Jr 1961 Acta Crystallogr. 14 948
16. Kripjakevich N I and Zaluckjj I I 1964 Voprosy Teorii i Primeneniya Redkozem Metal., Akad. Nauk SSSR 1963 144
17. Gao M C, Rollett A D and Widom M 2007 Phys. Rev. B 75 174120
18. Mao Z, Seidman D N and Wolverton C 2011 Acta Mater. 59 3659
19. Moruzzi V L, Janak J F and Schwarz K 1988 Phys. Rev. B 37 790
20. Giannozzi P, de Gironcoli S, Pavone P and Baroni S S 1991 Phys. Rev. B 43 7231
21. Nie Y and Xie Y 2007 Phys. Rev. B 75 174117
22. Biernacki S and Scheffler M 1989 Phys. Rev. Lett. 63 290
23. Pavone P, Karch K, Schtt O, Windl W, Strauch D, Giannozzi P and Baroni S 1993 Phys. Rev. B 48 3156
24. Carrier P, Wentzcovitch R and Tsuchiya J 2007 Phys. Rev. B 76 064116
25. Togo A, Chaput L, Tanaka I and Hug G 2010 Phys. Rev. B 81 174301
26. Wang Y, Liu Z K and Chen L Q 2004 Acta Mater. 52 2665
27. Karki B B, Wentzcovitch R M, de Gironcoli S and Baroni S 2000 Phys. Rev. B 62 14750
28. Grel T and Eryiit R 2010 Phys. Rev. B 82 104302
29. Wang R, Wang S F, Wu X Z and Liu A P 2011 Intermetallics 19 1599
30. Wang R, Wang S F and Wu X Z 2011 Phys. Scr. 83 065707
31. Moriarty J A, Belak J F, Rudd R E, Soerlind P, Streitz F H and Yang L H 2002 J. Phys.: Condens. Matter 14 2825
32. Grel T and Eryiit R 2010 Phys. Rev. B 82 104302
33. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
34. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 78 1396
35. Kresse G and Hafner J 1993 Phys. Rev. B 48 3115
36. Kresse G and Furthmller J 1996 Comput. Mater. Sci. 6 15
37. Kresse G and Furthmller J 1996 Phys. Rev. B 54 11169
38. Blchl P E 1994 Phys. Rev. B 50 17953
39. Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
40. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
41. Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616
42. Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
43. Togo A 2009 Phonopy http://phonopy.sourceforge.net/
44. Kresse G, Marsman M and Furthmller J VASP the guide http://cms.mpi. univie.ac.at/vasp/
45. Vinet P, Rose J H, Ferrante J and Smith J R 1989 J. Phys.: Condens. Matter 1 1941
46. Alf̀ D 2009 Comput. Phys. Commun. 180 2622
47. Wu Y and Hu W 2007 Eur. Phys. J. B 60 75