An ab initio Hartree-Fock study of the magnetic states of the polymorphs of MnS

被引：28

作者：

Hines, RI ^{[1
]}

Allan, NL ^{[1
]}

Bell, GS ^{[1
]}

Mackrodt, WC ^{[1
]}

机构：

[1] UNIV ST ANDREWS,SCH CHEM,ST ANDREWS KY16 9ST,FIFE,SCOTLAND

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1997年 / 9卷 / 34期

关键词：

D O I：

10.1088/0953-8984/9/34/005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Periodic unrestricted Hartree-Fock calculations are shown to predict the correct low-temperature magnetic phases of alpha-MnS (AF(2)) and both cubic and hexagonal forms of beta-MnS (AF(3)). The high-spin insulating nature of MnS is also correctly predicted with local moments close to those derived from neutron scattering factors. MnS in all its forms is shown to be a largely ionic p-->d charge transfer system with a predominantly d(5) (L) under bar first ionized state.

引用

页码：7105 / 7118

页数：14

共 27 条

[1] NEW APPROACH TO THE THEORY OF SUPEREXCHANGE INTERACTIONS [J].

ANDERSON, PW .

PHYSICAL REVIEW, 1959, 115 (01) :2-13

[2]

[Anonymous], 1986, Mineral powder diffraction file, data book

[3] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

[4] Electronic, magnetic and crystal structure of Cr2O3 by theoretical methods [J].

Catti, M ;

Sandrone, G ;

Valerio, G ;

Dovesi, R .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1996, 57 (11) :1735-1741

[5] 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

[6] DENSITY-FUNCTIONAL LCAO CALCULATION OF PERIODIC-SYSTEMS - A-POSTERIORI CORRECTION OF THE HARTREE-FOCK ENERGY OF COVALENT AND IONIC-CRYSTALS [J].

CAUSA, M ;

ZUPAN, A .

CHEMICAL PHYSICS LETTERS, 1994, 220 (3-5) :145-153

[7]

CAUSA M, 1994, INT J QUANTUM CHEM, V28, P633

[8]

CORLISS, 1956, PHYS REV, V104, P924

[9] SUPEREXCHANGE INTERACTION IN K2NIF4 - AN AB-INITIO HARTREE-FOCK STUDY [J].

DOVESI, R ;

RICART, JM ;

SAUNDERS, VR ;

ORLANDO, R .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1995, 7 (41) :7997-8007

[10] ABINITIO APPROACH TO MOLECULAR-CRYSTALS - A PERIODIC HARTREE-FOCK STUDY OF CRYSTALLINE UREA [J].

DOVESI, R ;

CAUSA, M ;

ORLANDO, R ;

ROETTI, C ;

SAUNDERS, VR .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (12) :7402-7411

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