Lithium site preference and electronic structure of Li4V3O8

被引：18

作者：

Benedek, R ^{[1
]}

Thackeray, MM ^{[1
]}

Yang, LH ^{[1
]}

机构：

[1] LAWRENCE LIVERMORE NATL LAB,CONDENSED MATTER PHYS DIV,LIVERMORE,CA 94551

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.56.10707

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The atomic configuration in the monoclinic vanadate Li4V3O8 is calculated based on local-density-functional theory, using plane-wave pseudopotential methods. Only three of the four Li sites in this compound per formula unit have been identified from x-ray-diffraction experiments. Our calculations confirm the occupancy of those three sites, as well as predict the location of the fourth. Unlike the more studied vanadate V2O5, L1+xV3O8 does not show a split conduction band. [S0163-1829(97)02142-5].

引用

页码：10707 / 10710

页数：4

共 18 条

[11] LITHIUM INSERTION INTO MANGANESE SPINELS [J].

THACKERAY, MM ;

DAVID, WIF ;

BRUCE, PG ;

GOODENOUGH, JB .

MATERIALS RESEARCH BULLETIN, 1983, 18 (04) :461-472

[12] EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].

TROULLIER, N ;

MARTINS, JL .

PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006

[13]

TSUDA N, 1990, ELECT CONDUCTION OXI

[14] CRYSTAL CHEMISTRY OF NON-STOICHIOMETRIC PENTAVALENT VANADIUM OXIDES - CRYSTAL STRUCTURE OF LI1+XV308 [J].

WADSLEY, AD .

ACTA CRYSTALLOGRAPHICA, 1957, 10 (04) :261-267

[15] VO2 - PEIERLS OR MOTT-HUBBARD - A VIEW FROM BAND THEORY [J].

WENTZCOVITCH, RM ;

SCHULZ, WW ;

ALLEN, PB .

PHYSICAL REVIEW LETTERS, 1994, 72 (21) :3389-3392

[16] Comparison of LiV3O8 cathode materials prepared by different methods [J].

West, K ;

ZachauChristiansen, B ;

Skaarup, S ;

Saidi, Y ;

Barker, J ;

Olsen, II ;

Pynenburg, R ;

Koksbang, R .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1996, 143 (03) :820-825

[17] JAHN-TELLER STRUCTURAL PHASE-TRANSITION AROUND 280K IN LIMN2O4 [J].

YAMADA, A ;

TANAKA, M .

MATERIALS RESEARCH BULLETIN, 1995, 30 (06) :715-721

[18] BAND-GAPS AND ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPOUNDS [J].

ZAANEN, J ;

SAWATZKY, GA ;

ALLEN, JW .

PHYSICAL REVIEW LETTERS, 1985, 55 (04) :418-421

← 1 2 →