Transition metal materials: a first principles approach to the electronic structure of the insulating phase

NM Harrison; VR Saunders; R Dovesi; William Carlysle Mackrodt

Transition metal materials: a first principles approach to the electronic structure of the insulating phase

NM Harrison, VR Saunders, R Dovesi, William Carlysle Mackrodt

School of Chemistry

Research output: Other contribution

Abstract

Recent progress in the application of first principles theory to the electronic structure of transition metal materials is reviewed with particular emphasis on the use of the exact exchange interaction. The success of this approach is exemplified by calculations on a range of materials: simple monoxides, chromium cyanides and perovskite structure copper fluorides. The reliability of computed properties is established for lattice structures, spin-couplings, spin-lattice interactions, orbital ordering effects and the changes in the ground state induced by hole doping.

Original language	English
Volume	356
Publication status	Published - 15 Jan 1998

Keywords

transition metal oxides
Hartree-Fock approximation
nickel oxide
magnetism
superexchange interactions
electronic structure
HARTREE-FOCK CALCULATIONS
MOLECULAR-BASED MAGNETS
LI-DOPED NIO
AB-INITIO
LIXNI1-XO
OXIDES
BEHAVIOR
HOLES
CAO
MNO

Cite this

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title = "Transition metal materials: a first principles approach to the electronic structure of the insulating phase",

abstract = "Recent progress in the application of first principles theory to the electronic structure of transition metal materials is reviewed with particular emphasis on the use of the exact exchange interaction. The success of this approach is exemplified by calculations on a range of materials: simple monoxides, chromium cyanides and perovskite structure copper fluorides. The reliability of computed properties is established for lattice structures, spin-couplings, spin-lattice interactions, orbital ordering effects and the changes in the ground state induced by hole doping.",

keywords = "transition metal oxides, Hartree-Fock approximation, nickel oxide, magnetism, superexchange interactions, electronic structure, HARTREE-FOCK CALCULATIONS, MOLECULAR-BASED MAGNETS, LI-DOPED NIO, AB-INITIO, LIXNI1-XO, OXIDES, BEHAVIOR, HOLES, CAO, MNO",

author = "NM Harrison and VR Saunders and R Dovesi and Mackrodt, {William Carlysle}",

note = "Phil Trans R Soc Lond A",

year = "1998",

month = jan,

day = "15",

language = "English",

volume = "356",

type = "Other",

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TY - GEN

T1 - Transition metal materials: a first principles approach to the electronic structure of the insulating phase

AU - Harrison, NM

AU - Saunders, VR

AU - Dovesi, R

AU - Mackrodt, William Carlysle

N1 - Phil Trans R Soc Lond A

PY - 1998/1/15

Y1 - 1998/1/15

N2 - Recent progress in the application of first principles theory to the electronic structure of transition metal materials is reviewed with particular emphasis on the use of the exact exchange interaction. The success of this approach is exemplified by calculations on a range of materials: simple monoxides, chromium cyanides and perovskite structure copper fluorides. The reliability of computed properties is established for lattice structures, spin-couplings, spin-lattice interactions, orbital ordering effects and the changes in the ground state induced by hole doping.

AB - Recent progress in the application of first principles theory to the electronic structure of transition metal materials is reviewed with particular emphasis on the use of the exact exchange interaction. The success of this approach is exemplified by calculations on a range of materials: simple monoxides, chromium cyanides and perovskite structure copper fluorides. The reliability of computed properties is established for lattice structures, spin-couplings, spin-lattice interactions, orbital ordering effects and the changes in the ground state induced by hole doping.

KW - transition metal oxides

KW - Hartree-Fock approximation

KW - nickel oxide

KW - magnetism

KW - superexchange interactions

KW - electronic structure

KW - HARTREE-FOCK CALCULATIONS

KW - MOLECULAR-BASED MAGNETS

KW - LI-DOPED NIO

KW - AB-INITIO

KW - LIXNI1-XO

KW - OXIDES

KW - BEHAVIOR

KW - HOLES

KW - CAO

KW - MNO

M3 - Other contribution

VL - 356

ER -

Transition metal materials: a first principles approach to the electronic structure of the insulating phase

Abstract

Keywords

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