Oxidation and Magnetic States of Chalcopyrite CuFeS2: A First Principles Calculation

被引：33

作者：

Klekovkina, V. V. ^{[1
]}

Gainov, R. R. ^{[1
]}

Vagizov, F. G. ^{[1
]}

Dooglav, A. V. ^{[1
]}

Golovanevskiy, V. A. ^{[2
]}

Pen'kov, I. N. ^{[1
]}

机构：

[1] Kazan Fed Univ, Kazan 420008, Russia

[2] Curtin Univ, Perth, WA U1987, Australia

来源：

OPTICS AND SPECTROSCOPY | 2014年 / 116卷 / 06期

关键词：

ELECTRONIC-STRUCTURES; CRYSTAL-STRUCTURE; LOW-TEMPERATURE; SULFIDES; BORNITE; COPPER;

D O I：

10.1134/S0030400X14060149

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The ground state band structure, magnetic moments, charges and population numbers of electronic shells of Cu and Fe atoms have been calculated for chalcopyrite CuFeS2 using density functional theory. The comparison between our calculation results and experimental data (X-ray photoemission, X-ray absorption and neutron diffraction spectroscopy) has been made. Our calculations predict a formal oxidation state for chalcopyrite as Cu1+Fe3+S22-. However, the assignment of formal valence state to transition metal atoms appears to be oversimplified. It is anticipated that the valence state can be confirmed experimentally by nuclear magnetic and nuclear quadrupole resonance and Mossbauer spectroscopy methods.

引用

收藏

页码：885 / 888

页数：4

相关论文

共 19 条

[1] SYMMETRY OF MAGNETIC STRUCTURES - MAGNETIC STRUCTURE OF CHALCOPYRITE [J].

DONNAY, G ;

CORLISS, LM ;

DONNAY, JDH ;

ELLIOTT, N ;

HASTINGS, JM .

PHYSICAL REVIEW, 1958, 112 (06) :1917-1923

[2] Full potential calculations on the electron bandstructures of Sphalerite, Pyrite and Chalcopyrite [J].

Edelbro, R ;

Sandström, Å ;

Paul, J .

APPLIED SURFACE SCIENCE, 2003, 206 (1-4) :300-313

[3] ELECTRONIC-STRUCTURES OF CUFES(2) AND CUAL(0.9)FE(0.1)S(2) STUDIED BY ELECTRON AND OPTICAL SPECTROSCOPIES [J].

FUJISAWA, M ;

SUGA, S ;

MIZOKAWA, T ;

FUJIMORI, A ;

SATO, K .

PHYSICAL REVIEW B, 1994, 49 (11) :7155-7164

[4] Phase transition and anomalous electronic behavior in the layered superconductor CuS probed by NQR [J].

Gainov, R. R. ;

Dooglav, A. V. ;

Pen'kov, I. N. ;

Mukhamedshin, I. R. ;

Mozgova, N. N. ;

Evlampiev, I. A. ;

Bryzgalov, I. A. .

PHYSICAL REVIEW B, 2009, 79 (07)

[5] NQR/NMR and Mossbauer spectroscopy of sulfides: potential and versatility [J].

Gainov, Ramil R. ;

Dooglav, Alexander V. ;

Vagizov, Farit G. ;

Pen'kov, Ivan N. ;

Golovanevskiy, Vladimir A. ;

Orlova, Anna Yu. ;

Evlampiev, Il'ya A. ;

Klekovkina, Vera V. ;

Klingelhoefer, Goestar ;

Ksenofontov, Vadim ;

Mozgova, Nadejhda N. .

EUROPEAN JOURNAL OF MINERALOGY, 2013, 25 (04) :569-578

[6] The oxidation states of copper and iron in mineral sulfides, and the oxides formed on initial exposure of chalcopyrite and bornite to air [J].

Goh, SW ;

Buckley, AN ;

Lamb, RN ;

Rosenberg, RA ;

Moran, D .

GEOCHIMICA ET COSMOCHIMICA ACTA, 2006, 70 (09) :2210-2228

[7] CRYSTAL-STRUCTURE REFINEMENT OF CHALCOPYRITE, CUFES2 [J].

HALL, SR ;

STEWART, JM .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1973, B 29 (MAR15) :579-585

[8] SELF-CONSISTENT ELECTRONIC-STRUCTURES OF MAGNETIC SEMICONDUCTORS BY A DISCRETE VARIATIONAL X-ALPHA CALCULATION .3. CHALCOPYRITE CUFES2 [J].

HAMAJIMA, T ;

KAMBARA, T ;

GONDAIRA, KI ;

OGUCHI, T .

PHYSICAL REVIEW B, 1981, 24 (06) :3349-3353

[9] OPTICAL-PROPERTIES OF A MAGNETIC SEMICONDUCTOR - CHALCOPYRITE CUFES .2. CALCULATED ELECTRONIC-STRUCTURES OF CUGAS2'FE AND CUFES2 [J].

KAMBARA, T .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1974, 36 (06) :1625-1635

[10] THE LOW-TEMPERATURE AND HIGH-PRESSURE THERMOELASTIC AND STRUCTURAL PROPERTIES OF CHALCOPYRITE, CuFeS2 [J].

Knight, Kevin S. ;

Marshall, William G. ;

Zochowski, Stan W. .

CANADIAN MINERALOGIST, 2011, 49 (04) :1015-1034