First-principles study of filled and unfilled antimony skutterudites

[en] Using a first-principles approach based on density-functional theory, the electronic, dielectric and dynamical properties of the skutterudites CoSb3 and TlFeCo3Sb12 are studied. In particular, the electron localization tensor, static and dynamic effective charges, static and optical dielectric constants and phonon dispersion curves are computed. The Born effective charges are found to be significantly larger than the static charges of the ions. Moreover, the static dielectric constant of TlFeCo3Sb12 is found to be significantly larger than that of CoSb3. The analysis of the phonon dispersion curves reveals a low-energy mode due to coupled vibrations of Tl and Sb. This mode is at the origin of a well-defined peak in the phonon density of states of TlFeCo3Sb12 and its mode effective charge is related to the increase of the dielectric constant in TlFeCo3Sb12. Our results are compared to recent experiments performed on CoSb3 and TlFeCo3Sb12, and differences between the lattice dynamics of TlFeCo3Sb12 and other filled skutterudites are highlighted.

Disciplines :

Physics

Author, co-author :

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Veithen, Marek

Language :

English

Title :

First-principles study of filled and unfilled antimony skutterudites

Publication date :

2007

Journal title :

Journal of Physics: Condensed Matter

ISSN :

0953-8984

eISSN :

1361-648X

Publisher :

Institute of Physics, Bristol, United Kingdom

Volume :

Pages :

096002

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 02 December 2009

Statistics

Number of views

49 (1 by ULiège)

Number of downloads

1 (0 by ULiège)

More statistics

Scopus citations^®

Scopus citations^®
without self-citations

OpenCitations

Bibliography

Uher C 2001 Semicond. Semimet. 69 139
Sales B C, Mandrus D and Williams R K 1996 Science 272 1325
Sales B C, Chakoumakos B C and Mandrus D 2000 Phys. Rev. B 61 2475
Wood C 1988 Rep. Prog. Phys. 51 459
Keppens V, Mandrus D, Sales B C, Chakoumakos B C, Dai P, Coldea R, Maple M B, Gajewski D A, Freeman E J and Bennington S 1998 Nature 395 876
Feldman J L, Singh D J, Mazin I I, Mandrus D and Sales B C 2000 Phys. Rev. B 61 R9209
Feldman J L, Singh D J, Kendziora C, Mandrus D and Sales B C 2003 Phys. Rev. B 68 94301
Nordström L and Singh D J 1996 Phys. Rev. B 53 1103
Hermann R P, Jin R, Schweika W, Grandjean F, Mandrus D, Sales B C and Long G J 2003 Phys. Rev. Lett. 90 135505
Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
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 Ph, Raty J-Y and Allan D C 2002 Comput. Mater. Sci. 25 478 URL: www.abinit.org
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
Fuchs M and Scheffler M 1999 Comput. Phys. Commun. 119 67
Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
Hamann D R 1989 Phys. Rev. B 40 2980
Bader R F W 1990 Atoms in Molecules: A Quantum Theory (Oxford: Oxford University Press)
Casek P, Bouette-Russo S, Finocchi F and Noguera C 2004 Phys. Rev. B 69 85411
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
Gonze X and Lee C 1997 Phys. Rev. B 55 10355
Gonze X 1997 Phys. Rev. B 55 10337
Veithen M, Gonze X and Ghosez Ph 2002 Phys. Rev. B 66 235113
Ghosez Ph and Gonze X 2000 J. Phys.: Condens. Matter 12 9179
Gonze X, Charlier J C, Allan D C and Teter M P 1994 Phys. Rev. B 50 13035
Lee C and Gonze X 1995 Phys. Rev. B 51 8610
Feldman J L and Singh D J 1996 Phys. Rev. B 53 6273
Schmidt Th, Kliche G and Lutz H D 1987 Acta Crystallogr. C 43 1678
Sofo J O and Mahan G D 1998 Phys. Rev. B 58 15620
Singh D J and Pickett W E 1994 Phys. Rev. B 50 11235
Lefebvre-Devos I, Lassalle M, Wallart X, Olivier-Fourcade J, Monconduit L and Jumas J C 2001 Phys. Rev. B 63 125110
Kurmaev E Z, Moewes A, Shein I R, Finkelstein L D, Ivanovskii A L and Anno H 2004 J. Phys.: Condens. Matter 16 979
Caillat T, Borshchevsky A and Fleurial J-P 1996 J. Appl. Phys. 80 4442
Arushanov E, Respaud M, Rakoto H, Broto J M and Caillat T 2000 Phys. Rev. B 61 4672
Nagao J, Ferhat M, Anno H, Matsubara K, Hatta E and Mukasa K 2000 Appl. Phys. Lett. 76 3436
Sales B C, Mandrus D, Chakoumakos B C, Keppens V and Thompson J R 1997 Phys. Rev. B 56 15081
Resta R 2002 J. Phys.: Condens. Matter 14 R625
Nolas G S, Slack G A, Morelli D T, Tritt T M and Ehrlich A C 1996 J. Appl. Phys. 79 4002
Kokalj A 1999 J. Mol. Graphics Modelling 17 176 URL: www.xcrysden.org
Kliche G and Lutz H D 1984 Infrared Phys. 24 171
Gonze X, Ghosez Ph and Godby R W 1995 Phys. Rev. Lett. 74 4035
üt S and Rabe K M 1996 Phys. Rev. B 54 R8297
Kliche G and Bauhofer W 1988 J. Phys. Chem. Solids 49 267
Dordevic S V, Dilley N R, Bauer E D, Basov D N, Maple M B and Degiorgi L 1999 Phys. Rev. B 60 11321
Kittel C 1996 Introduction to Solid State Physics (New York: Wiley)
Zhong W, King-Smith R D and Vanderbilt D 1994 Phys. Rev. Lett. 72 3618
Harrison W A 1980 Electronic Structure and the Properties of Solids (San Francisco, CA: Freeman)
Ghosez Ph, Michenaud J-P and Gonze X 1998 Phys. Rev. B 58 6224
Lutz H D and Kliche G 1982 Phys. Status Solidi b 112 549
Shannon R D 1976 Acta Crystallogr. A 32 751
Nolas G S and Kendziora C A 1999 Phys. Rev. B 59 6189
Gonze X and Lee C 1997 Phys. Rev. B 55 10355
Veithen M and Ghosez Ph 2002 Phys. Rev. B 65 214302
Hermann R P private communication
Dong J, Sankey O F and Myles C W 2001 Phys. Rev. Lett. 86 2361
Pohl R O 1962 Phys. Rev. Lett. 8 481
Nolas G S, Weakley T J R, Cohn J L and Sharma R 2000 Phys. Rev. B 61 3845
Cohn J L, Nolas G S, Fessatidis V, Metcalf T H and Slack G A 1999 Phys. Rev. Lett. 82 779
Grandjean F, Long G J, Cortes R, Morelli D T and Meisner G P 2000 Phys. Rev. B 62 12569