First-principles study of elastic and phonon properties of the heavy fermion compound CeMg

Journal of Physics Condensed Matter

Volumn 21, Issue 24, 2009, Pages

  Shang, S L ^a   Hector Jr , L G ^b   Wang, Y ^a   Zhang, H ^a   Liu, Z K ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b GENERAL MOTORS CORPORATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE ESTIMATION; ELASTICITY TENSOR; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; HEAVY FERMION COMPOUNDS; LONGITUDINAL SOUND; LOW ENERGY STRUCTURES; NEAREST-NEIGHBOR; NEUTRON SCATTERING EXPERIMENTS; NONMAGNETIC; ON-SITE COULOMB POTENTIAL; PHONON PROPERTIES; POISSON'S RATIO; STRETCHING FORCE; STRONGLY CORRELATED SYSTEMS; WAVE VECTOR;

CERIUM; CERIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; EXPERIMENTS; MOLECULAR SPECTROSCOPY; NEON; POISSON RATIO;

PHASE STABILITY;

EID: 66349118579     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/24/246001     Document Type: Article

References (86)

1. Mathur N D, Grosche F M, Julian S R, Walker I R, Freye D M, Haselwimmer R K W and Lonzarich G G 1998 Nature 394 39-43
2. Barbara B and Zemirli S 1988 J. Physique 49 789-90
3. Pierre J, Galera R M and Siaud E 1985 J. Physique 46 621-6
4. Beille J, Najib A, Galera R M and Pierre J 1987 J. Magn. Magn. Mater. 63-4 111-3
5. Nakawaki H et al 2002 J. Phys.: Condens. Matter 14 L305-11
6. Hegger H, Petrovic C, Moshopoulou E G, Hundley M F, Sarrao J L, Fisk Z and Thompson J D 2000 Phys. Rev. Lett. 84 4986-9
7. Rokhlin L L 2003 Magnesium Alloys Containing Rare Earth Metals: Structure and Properties (London: Taylor and Francis)
8. Mordike B L 2001 J. Mater. Process. Technol. 117 391-4
9. Pekguleryuz M O et al 2002 J. Met. 54 18-21
10. Shepeleva L and Bamberger M 2006 Mater. Sci. Eng. A 425 312-7
11. Smola B, Stulikova I, von Buch F and Mordike B L 2002 Mater. Sci. Eng. A 324 113-7
12. Wang T, Zhang M L, Niu Z Y and Liu B 2006 J. Rare Earths 24 797-800
13. Wu W H and Xia C Q 2004 J. Cent. South Univ. Technol. 11 367-70
14. Mishra R K, Gupta A K, Rao P R, Sachdev A K, Kumar A M and Luo A A 2008 GM Research Publication R&D 10926
15. Villars P and Calvert L D 1991 Pearson's Handbook of Crystallographic Data for Intermetallic Phases 2nd edn (Newbury, OH: ASTM International)
16. Galera R M, Pierre J, Voiron J and Dampne G 1983 Solid State Commun. 46 45-6
17. Schmitt D, Morin P and Pierre J 1978 J. Magn. Magn. Mater. 8 249-56
18. Pierre J, Galera R M and Bouillot J 1984 J. Magn. Magn. Mater. 42 139-47
19. Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15-50
20. Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169-86
21. Wu Y and Hu W 2007 Eur. Phys. J. B 60 75-81
22. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671-87
23. Kresse G and Joubert D 1999 Phys. Rev. B 59 1758-75
24. Thalmeier P 1987 J. Phys. C: Solid State Phys. 20 4449-66
25. Shukla M M 1982 J. Phys. D: Appl. Phys. 15 L177-80
26. Mizuki J, Chen Y, Ho K M and Stassis C 1985 Phys. Rev. B 32 666-70
27. Baughman R H, Shacklette J M, Zakhidov A A and Stafstrom S 1998 Nature 392 362-5
28. Haule K, Oudovenko V, Savrasov S Y and Kotliar G 2005 Phys. Rev. Lett. 94 036401
29. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865-8
30. Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 1200-11
31. Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505-9
32. Hafner J 2008 J. Comput. Chem. 29 2044-78
33. Cococcioni M and de Gironcoli S 2005 Phys. Rev. B 71 035105
34. Fabris S, de Gironcoli S, Baroni S, Vicario G and Balducci G 2005 Phys. Rev. B 71 041102
35. Andersson D A, Simak S I, Johansson B, Abrikosov I A and Skorodumova N V 2007 Phys. Rev. B 75 035109
36. Loschen C, Carrasco J, Neyman K M and Illas F 2007 Phys. Rev. B 75 035115
37. Windiks R, Winimer E, Pourovskii L, Biermann S and Georges A 2008 J. Alloys Compounds 459 438-46
38. Rohrbach A, Hafner J and Kresse G 2004 Phys. Rev. B 69 075413
39. Zhou F, Cococcioni M, Marianetti C A, Morgan D and Ceder G 2004 Phys. Rev. B 70 235121
40. Shukla N N, Shukla S, Prasad R and Benedek R 2008 Model. Simul. Mater. Sci. Eng. 16 055008
41. Ciucivara A, Sahu B and Kleinman L 2008 Phys. Rev. B 77 092407
42. Gupta F, Brillant G and Pasturel A 2007 Phil. Mag. 87 2561-9
43. Shang S and Böttger A 2005 Acta Mater. 53 255-64
44. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188-92
45. Blöchl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16223-33
46. Le Page Y and Saxe P 2002 Phys. Rev. B 65 104104
47. Gressmann T, Wohlschlogel M, Shang S, Welzel U, Leineweber A, Mittemeijer E J and Liu Z K 2007 Acta Mater. 55 5833-43
48. Gladden J R, So J H, Maynard J D, Saxe P W and Le Page Y 2004 Appl. Phys. Lett. 85 392-4
49. Minisini B, El Hadj L, Fomena M L, Van Garderen N and Tsobnang F 2006 J. Phys.: Condens. Matter 18 2429-41
50. Hector L G Jr, Herbst J F, Wolf W, Saxe P and Kresse G 2007 Phys. Rev. B 76 014121
51. Shang S L, Wang Y and Liu Z K 2007 Appl. Phys. Lett. 90 101909
52. Woodward C, Trinkle D R, Hector L G Jr and Olmsted D L 2008 Phys. Rev. Lett. 100 045507
53. Wrobel J and Piechota J 2008 Solid State Commun. 146 324-9
54. Parlinski K, Li Z Q and Kawazoe Y 1997 Phys. Rev. Lett. 78 4063-6
55. van de Walle A and Ceder G 2002 Rev. Mod. Phys. 74 11-45
56. Parlinski K 2005 Software Phonon, as Implemented in MedeA 2.2 (Angel Fire, NM: Materials Design)
57. Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616-21
58. Hector L G Jr and Herbst J F 2008 J. Phys.: Condens. Matter 20 064229
59. Wang Y, Hector L G Jr, Zhang H, Shang S L, Chen L Q and Liu Z K 2008 Phys. Rev. B 78 104113
60. Cococcioni M 2002 A LDA+U study of selected iron compounds PhD Thesis Trieste, Italy: International School for Advanced Studies
61. Yang I, Savrasov S Y and Kotliar G 2001 Phys. Rev. Lett. 87 216405
62. Hector L G Jr and Herbst J F 2004 J. Alloys Compounds 379 41-53
63. Shang S L, Bottger A J and Liu Z K 2008 Acta Mater. 56 719-25
64. Nye J F 1985 Physical Properties of Crystals: Their Representation by Tensors and Matrices (Oxford: Oxford University Press)
65. Ting T C T 2000 Q. J. Mech. Appl. Math. 53 511-23
66. Grimvall G 1999 Thermophysical Properties of Matter (New York: Elsevier) at press
67. Every A G, McCurdy A K and Nelson D F (ed) 1992 Second and Higher Order Elastic Constants (Landolt-Börnstein New Series Group III, vol 29a) (Berlin: Springer) p11
68. Shang S L, Wang Y and Liu Z K 2007 Phys. Rev. B 75 024302
69. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566-9
70. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048-79
71. Hill R 1952 Proc. Phys. Soc. London A 65 349-55
72. Pugh S F 1954 Phil. Mag. 45 823-43
73. Vitos L, Korzhavyi P A and Johansson B 2003 Nat. Mater. 2 25-8
74. Morris J R, Ye Y Y, Lee Y B, Harmon B N, Gschneidner K A and Russell A M 2004 Acta Mater. 52 4849-57
75. Mendik M and Wachter P 1993 Physica B 190 72-3
76. Yeganehhaeri A, Weidner D J and Parise J B 1992 Science 257 650-2
77. Rothenburg L, Berlin A A and Bathurst R J 1991 Nature 354 470-2
78. Keskar N R and Chelikowsky J R 1992 Nature 358 222-4
79. Ting T C T 2005 J. Elast. 81 271-92
80. Ting T C T and Barnett D M 2005 Trans. ASME, J. Appl. Mech. 72 929-31
81. Lüthi B 2007 Physical Acoustics in the Solid State (Berlin: Springer)
82. Lakes R 1993 Adv. Mater. 5 293-6
83. Barker J A, Klein M L and Bobetic M V 1970 Phys. Rev. B 2 4176-9
84. Jochym P T, Parlinski K and Sternik M 1999 Eur. Phys. J. B 10 9-13
85. Shirai K 1997 J. Solid State Chem. 133 327-34
86. MacDonald R A 1972 Phys. Rev. B 5 4139-43