Electronic structure methods for complex materials : the orthogonalized linear combination of atomic orbitals / Wai-Yim Ching and Paul Rulis.

Format:

Book

Contributor:

Ching, Wai-Yim.

Rulis, Paul.

Language:

English

Subjects (All):

Materials--Electric properties.

Materials.

Materials--Testing.

Physical Description:

1 online resource (325 p.)

Edition:

1st ed.

Place of Publication:

Oxford : Oxford University Press, 2012.

Language Note:

English

Summary:

This title details the application of the OLCAO method for calculating the properties of solids from fundamental principles to a wide array of material systems. The method specialises in large and complex models and is able to compute a variety of useful properties including electronic, optical, and spectroscopic properties.

Contents:

Cover; Contents; 1 Electronic Structure Methods in Materials Theory; 1.1 Introduction; 1.2 One electron methods; 1.3 Quantum chemical approaches and solid state methods; 1.4 The OLCAO method; 2 Historical Account of the LCAO Method; 2.1 Early days of the band theory of solids; 2.2 Origin of the LCAO method; 2.3 Use of Gaussian orbitals in LCAO calculations; 2.4 Beginning of the OLCAO method; 2.5 Current status and future trends of the OLCAO method; 3 Basic Theory and Techniques of the OLCAO Method; 3.1 The atomic basis functions; 3.2 Bloch functions and the Kohn-Sham equation

3.3 The site-decomposed potential function3.4 The technique of Gaussian transformation; 3.5 The technique of core orthogonalization; 3.6 Brillouin zone integration; 3.7 Special advantages in the OLCAO method; 4 Calculation of Physical Properties Using the OLCAO Method; 4.1 Band structure and band gap; 4.2 Density of states and its partial components; 4.3 Effective charges, bond order, and the localization index; 4.4 Spin-polarized band structures; 4.5 Scalar relativistic corrections and spin-orbit coupling; 4.6 Magnetic properties; 4.7 Linear optical properties and dielectric functions

4.8 Conductivity function in metals4.9 Non-linear optical properties of insulators; 4.10 Bulk properties and geometry optimization; 5 Application to Semiconductors and Insulators; 5.1 Elemental and binary semiconductors; 5.2 Binary insulators; 5.3 Oxides; 5.3.1 Binary oxides; 5.3.2 Ternary oxides; 5.3.3 Laser host crystals; 5.3.4 Quaternary oxides and other complex oxides; 5.4 Nitrides; 5.4.1 Binary nitrides; 5.4.2 Spinel nitrides; 5.4.3 Ternary and quaternary nitrides and oxynitrides; 5.4.4 Other complex nitrides; 5.5 Carbides; 5.5.1 SiC; 5.5.2 Other carbides; 5.6 Boron and boron compounds

5.6.1 Elemental boron5.6.2 B[sub(4)]C; 5.6.3 Other boron compounds; 5.6.4 Other forms of complex boron compounds; 5.7 Phosphates; 5.7.1 Simple phosphates: AlPO[sub(4)]; 5.7.2 Complex phosphates: KTP; 5.7.3 Lithium iron phosphate: LiFePO[sub(4)]; 6 Application to Crystalline Metals and Alloys; 6.1 Elemental metals and alloys; 6.1.1 Elemental metals; 6.1.2 Fe borides; 6.1.3 Fe nitrides; 6.1.4 Yttrium iron garnet; 6.2 Permanent hard magnets; 6.2.1 Application to R[sub(2)]Fe[sub(14)B crystals; 6.2.2 Further applications to Nd[sub(2)]Fe[sub(14)B

6.2.3 Application to Re[sub(2)]Fe[sub(17)] and related phases6.3 High T[sub(c)] superconductors; 6.3.1 YBCO superconductor; 6.3.2 Other oxide superconductors; 6.3.3 Non-oxide superconductors; 6.4 Other recent studies on metals and alloys; 6.4.1 Mo-Si-B alloys; 6.4.2 MAX phases; 7 Application to Complex Crystals; 7.1 Carbon-related systems; 7.1.1 Bucky-ball (C[sub(60)]) and alkali-doped C[sub(60)] crystals; 7.1.2 Negative curvature graphitic carbon structures; 7.2 Graphene, graphite, and carbon nanotubes; 7.2.1 Graphene and graphite; 7.2.2 Carbon nanotubes; 7.3 Polymeric crystals

7.4 Organic crystals

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

Description based on online resource; title from PDF title page (viewed on Aug. 24, 2012).

Description based on publisher supplied metadata and other sources.

ISBN:

0-19-163506-5

0-19-163505-7

1-283-57732-1

9786613889775

OCLC:

852967891