Band structure and the magnetic and elastic properties of SrFeO3 and LaFeO3 perovskites

被引：81

作者：

Shein, IR ^{[1
]}

Shein, KI ^{[1
]}

Kozhevnikov, VL ^{[1
]}

Ivanovskii, AL ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Div, Ekaterinburg 620219, Russia

来源：

PHYSICS OF THE SOLID STATE | 2005年 / 47卷 / 11期

关键词：

D O I：

10.1134/1.2131149

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The band structure and the magnetic and elastic characteristics of SrFeO3 and LaFeO3 perovskites with ferromagnetic and antiferromagnetic collinear spin configurations (of the A, C, and G types) are investigated using the ab initio pseudopotential method (the VASP program package) with the inclusion of the single-site Coulomb correlations (the LSDA + U formalism). It is shown that, in the pressure range 0-50 GPa, the most stable states are the ferromagnetic metal state for the SrFeO3 compound and the antiferromagnetic insulator state of the G type for the LaFeO3 compound. (c) 2005 Pleiades Publishing, Inc.

引用

页码：2082 / 2088

页数：7

共 33 条

[1] X-ray absorption of the negative charge-transfer material SrFe1-xCoxO3 -: art. no. 165120 [J].

Abbate, M ;

Zampieri, G ;

Okamoto, J ;

Fujimori, A ;

Kawasaki, S ;

Takano, M .

PHYSICAL REVIEW B, 2002, 65 (16) :1-7

[2] Charge-ordered state in single-crystalline CaFeO3 thin film studied by x-ray anomalous diffraction -: art. no. 156405 [J].

Akao, T ;

Azuma, Y ;

Usuda, M ;

Nishihata, Y ;

Mizuki, J ;

Hamada, N ;

Hayashi, N ;

Terashima, T ;

Takano, M .

PHYSICAL REVIEW LETTERS, 2003, 91 (15)

[3] VARIATION OF OPTICAL GAPS IN PEROVSKITE-TYPE 3D TRANSITION-METAL OXIDES [J].

ARIMA, T ;

TOKURA, Y ;

TORRANCE, JB .

PHYSICAL REVIEW B, 1993, 48 (23) :17006-17009

[4] MOSSBAUER CHARACTERISTICS OF THE SR2COFEO6 PEROVSKITE OBTAINED BY ELECTROCHEMICAL OXIDATION [J].

BEZDICKA, P ;

FOURNES, L ;

WATTIAUX, A ;

GRENIER, JC ;

POUCHARD, M .

SOLID STATE COMMUNICATIONS, 1994, 91 (07) :501-505

[5] 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

[6] ELECTRONIC-STRUCTURE OF SRFE4+O3 AND RELATED FE PEROVSKITE OXIDES [J].

BOCQUET, AE ;

FUJIMORI, A ;

MIZOKAWA, T ;

SAITOH, T ;

NAMATAME, H ;

SUGA, S ;

KIMIZUKA, N ;

TAKEDA, Y ;

TAKANO, M .

PHYSICAL REVIEW B, 1992, 45 (04) :1561-1570

[7] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[8] DETERMINATION OF CRYSTAL STRUCTURE OF YTTRIUM ORTHOFERRITE AND REFINEMENT OF GADOLINIUM ORTHOFERRITE [J].

COPPENS, P ;

EIBSCHUTZ, M .

ACTA CRYSTALLOGRAPHICA, 1965, 19 :524-+

[9] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].

Dudarev, SL ;

Botton, GA ;

Savrasov, SY ;

Humphreys, CJ ;

Sutton, AP .

PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509

[10] Electronic band structure and lattice distortion in perovskite transition-metal oxides [J].

Hamada, N ;

Sawada, H ;

Solovyev, I ;

Terakura, K .

PHYSICA B-CONDENSED MATTER, 1997, 237 :11-13

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