FP-LMTO calculations of elastic and electronic properties of the filled skutterudite CeRu4P12

被引：22

作者：

Benalia, S. ^{[1
]}

Hachemaoui, M. ^{[2
]}

Rached, D. ^{[1
]}

Khenata, R. ^{[2
]}

Bettahar, N. ^{[1
]}

Benyahia, M. ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Fac Sci, Sidi Bel Abbes 22000, Algeria

[2] Ctr Univ Mascara, Lab Phys Quant & Modelisat Math Mat LPQ3M, Mascara 29000, Algeria

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2009年 / 70卷 / 3-4期

关键词：

MAGNETIC-PROPERTIES; TEMPERATURE; TRANSITION; LAFE4P12; BEHAVIOR; SUPERCONDUCTIVITY; CEFE4SB12; LAFE4SB12; UFE4P12; ENERGY;

D O I：

10.1016/j.jpcs.2009.01.006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

First-principles calculations have been used to investigate the structural, electronic and elastic properties of the filled skutterudite CeRu4P12, using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation energy is described in the local spin density approximation (LSDA) using the Perdew-Wang parameterization. The results of the electronic properties show that this compound is an indirect band gap material. A special interest has been made to the determination of the elastic constants since there have been no available experimental and theoretical data. The energy band gaps and their volume and pressure dependence are investigated. Our results of the ground-state electronic properties are found to agree with experimental results. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：622 / 626

页数：5

共 38 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].

ANDERSON, OL .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1963, 24 (07) :909-&

[2] Anomalous heavy-fermion and ordered states in the filled skutterudite PrFe4P12 -: art. no. 064446 [J].

Aoki, Y ;

Namiki, T ;

Matsuda, TD ;

Abe, K ;

Sugawara, H ;

Sato, H .

PHYSICAL REVIEW B, 2002, 65 (06) :1-7

[3] Magnetic behaviour of PrFe4Sb12 and NdFe4Sb12 skutterudites [J].

Bauer, E ;

Berger, S ;

Galatanu, A ;

Paul, C ;

Della Mea, M ;

Michor, H ;

Hilscher, G ;

Grytsiv, A ;

Rogl, P ;

Kaczorowski, D ;

Keller, L ;

Hermannsdörfer, T ;

Fischer, P .

PHYSICA B-CONDENSED MATTER, 2002, 312 :840-842

[4] Kondo insulating behaviour in the filled skutterudite compound CeOs4Sb12 [J].

Bauer, ED ;

Slebarski, A ;

Freeman, EJ ;

Sirvent, C ;

Maple, MB .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (20) :4495-4503

[5] Electronic and magnetic investigation of the filled skutterudite compound CeRu4Sb12 [J].

Bauer, ED ;

Slebarski, A ;

Dickey, RP ;

Freeman, EJ ;

Sirvent, C ;

Zapf, VS ;

Dilley, NR ;

Maple, MB .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (22) :5183-5193

[6] FINITE STRAIN ISOTHERM AND VELOCITIES FOR SINGLE-CRYSTAL AND POLYCRYSTALLINE NACL AT HIGH-PRESSURES AND 300-DEGREE-K [J].

BIRCH, F .

JOURNAL OF GEOPHYSICAL RESEARCH, 1978, 83 (NB3) :1257-1268

[7] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[8] Magnetic properties of alkaline earth and lanthanoid iron antimonides AFe(4)Sb(12) (A=Ca,Sr,Ba, La-Nd,Sm,Eu) with the LaFe4P12 structure [J].

Danebrock, ME ;

Evers, CBH ;

Jeitschko, W .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1996, 57 (04) :381-387

[9] Intermediate valence in the filled skutterudite compound YbFe4Sb12 [J].

Dilley, NR ;

Freeman, EJ ;

Bauer, ED ;

Maple, MB .

PHYSICAL REVIEW B, 1998, 58 (10) :6287-6290

[10] NMR study of spin fluctuations in CeRu4P12 [J].

Fujiwara, K ;

Ishihara, K ;

Miyoshi, K ;

Takeuchi, J ;

Sekine, C ;

Sirotani, I .

PHYSICA B-CONDENSED MATTER, 2000, 281 :296-297

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