A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

被引：12

作者：

Martinez-Casado, Ruth ^{[1
]}

Chen, Vincent H. -Y. ^{[2
]}

Mallia, Giuseppe ^{[3
]}

Harrison, Nicholas M. ^{[3
]}

机构：

[1] Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, ES-28049 Madrid, Spain

[2] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2AZ, England

[3] Univ London Imperial Coll Sci Technol & Med, Dept Chem, Thomas Young Ctr, London SW7 2AZ, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 144卷 / 18期

基金：

英国工程与自然科学研究理事会;

关键词：

CRYSTAL-STRUCTURE; III-VS; CHALCOPYRITE; DIFFRACTION; GAPS;

D O I：

10.1063/1.4947080

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The geometric, electronic, and magnetic properties of bulk chalcopyrite CuFeS2 have been investigated using hybrid-exchange density functional theory calculations. The results are compared with available theoretical and experimental data. The theoretical description of the bonding and electronic structure in CuFeS2 is analyzed in detail and compared to those computed for chalcocite (CuS2) and greigite (Fe3S4). In particular, the behavior of the 3d electrons of Fe3+ is discussed in terms of the Hubbard-Anderson model in the strongly correlated regime and found to be similarly described in both materials by an on-site Coulomb repulsion (U) of similar to 8.9 eV and a transfer integral (t) of similar to 0.3 eV. Published by AIP Publishing.

引用

页数：6

共 51 条

[1] Negative Photoconductivity of CdSnP2 Crystals [J].

Akimchenko, I. P. ;

Goryunova, N. A. ;

Leonov, E. I. ;

Orlov, V. M. .

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 1970, 3 (02) :K149-K151

[2] NEW SEMICONDUCTORS WITH THE CHALCOPYRITE STRUCTURE [J].

AUSTIN, IG ;

GOODMAN, CHL ;

PENGELLY, AE .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1956, 103 (11) :609-610

[3] X-RAY-SCATTERING FACTORS OF OXYGEN AND SULFUR IONS - AN ABINITIO HARTREE-FOCK CALCULATION [J].

AZAVANT, P ;

LICHANOT, A .

ACTA CRYSTALLOGRAPHICA SECTION A, 1993, 49 :91-97

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[5] The crystal structure of chalcopyrite determined by X-rays. [J].

Burdick, CL ;

Ellis, JH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1917, 39 :2518-2525

[6] Leaching mechanism for chalcopyrite in hydrochloric acid [J].

Cai, Yuanfeng ;

Chen, Xiaoming ;

Ding, Junying ;

Zhou, Dongshan .

HYDROMETALLURGY, 2012, 113 :109-118

[7] THEORETICAL-STUDY OF ELECTRONIC, MAGNETIC, AND STRUCTURAL-PROPERTIES OF ALPHA-FE2O3 (HEMATITE) [J].

CATTI, M ;

VALERIO, G ;

DOVESI, R .

PHYSICAL REVIEW B, 1995, 51 (12) :7441-7450

[8] Electronic Structure and Magnetic Properties of CuFeS2 [J].

Conejeros, Sergio ;

Alemany, Pere ;

Llunell, Miguel ;

Moreira, Iberio de P. R. ;

Sanchez, Victor ;

Llanos, Jaime .

INORGANIC CHEMISTRY, 2015, 54 (10) :4840-4849

[9] Half-metallicity in the ferrimagnet Nb(TCNE)2 from first principles [J].

De Fusco, Giulia C. ;

Montanari, Barbara ;

Harrison, Nicholas M. .

PHYSICAL REVIEW B, 2010, 82 (22)

[10] Density functional study of the magnetic coupling in V(TCNE)2 [J].

De Fusco, Giulia C. ;

Pisani, Leonardo ;

Montanari, Barbara ;

Harrison, Nicholas M. .

PHYSICAL REVIEW B, 2009, 79 (08)

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