Orbital approach to the electronic structure of solids / Enric Canadell, Marie-Liesse Doublet, Christophe Lung.

Format:

Book

Author/Creator:

Canadell, Enric.

Contributor:

Doublet, Marie-Liesse.

Lung, Christophe.

Language:

English

Subjects (All):

Solids.

Electronic structure.

Physical Description:

1 online resource (365 p.)

Place of Publication:

Oxford : Oxford University Press, 2012.

Language Note:

English

Summary:

This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei

Contents:

Cover; Contents; 1 Elementary introduction to the transport properties of solids; 1.1 Free electron model; 1.1.1 One-dimensional system; 1.1.2 Generalisation to a three-dimensional system; 1.2 Conductivity of real solids; 1.2.1 Factors influencing the conductivity; 1.2.2 Band structure of real solids; 1.2.3 Metallic behaviour; 1.2.4 Semiconducting and insulating behaviour; 1.2.5 Number of carriers; 2 Electronic structure of molecules: use of symmetry; 2.1 Molecular orbital theory; 2.1.1 Born-Oppenheimer approximation; 2.1.2 One-electron approximation; 2.1.3 LCAO approximation

2.1.4 Secular equations and secular determinant2.1.5 Basic features of the Hückel and extended Hückel methods; 2.1.6 Symmetry properties of the molecular orbitals; 2.2 A short review of the theory of symmetry point groups; 2.2.1 Different symmetry point groups; 2.2.2 Classes; 2.2.3 Basis for an irreducible representation; 2.3 Application to the study of the π system of regular cyclobutadiene; 2.3.1 Decomposition of the Γ (pz ) basis; 2.3.2 Determination of the basis elements for different irreducible representations; 2.3.3 Molecular orbital diagram of the π system of regular cyclobutadiene

2.4 Transition metal complexes2.4.1 Ligands and formal oxidation state; 2.4.2 The ML[sub(6)] octahedral complex; 2.4.3 Distortions of a complex; 3 Electronic structure of one-dimensional systems: basic notions; 3.1 Bloch and crystal orbitals; 3.1.1 Bloch orbitals; 3.1.2 Crystal orbitals; 3.2 Electronic structure of the model chain H[sub(n)]; 3.2.1 Representation of the CO(Γ) and CO(X) functions; 3.2.2 Energy of the crystal orbitals in the Hückel approach; 3.2.3 Band structure; 3.2.4 Basis for an energy level E(±k); 3.2.5 Fermi level of the H[sub(n)] chain

3.3 Electronic structure of the dimerised model chain (H[sub(2)])[sub(n')]3.3.1 Formal determination of the band structure; 3.3.2 Qualitative determination of the band structure; 3.4 Comparison of the regular H[sub(n)] and dimerised (H[sub(2)])[sub(n')] chains; 3.4.1 Comparison of the band structures of the regular H[sub(n)] chain generated by either a simple or a double unit cell; 3.4.2 Dimerisation in the H[sub(n)] chain: notion of distortion in a periodic system; 4 First-order Peierls distortions in periodic 1D systems; 4.1 Analysis of the model system (H[sup(0.5+)])[sub(n)]

4.1.1 Effect of a tetramerisation on the Fermi level4.1.2 Effect of a tetramerisation on the states near the Fermi level; 4.1.3 Effect of a tetramerisation on the band structure; 4.2 Analysis of first-order Peierls distortion in terms of a charge density wave; 4.3 Nesting vector; 4.4 Commensurate and incommensurate distortions; 4.4.1 Commensurate distortion; 4.4.2 Incommensurate distortion; 4.4.3 Comparison; 4.5 Conclusions; 5 Application to trans-polyacetylene; 5.1 Electronic structure of ethylene; 5.2 Main aspects of the band structure for trans-polyacetylene

5.3 Detailed analysis of the band structure of trans-polyacetylene

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

Description based on print version record.

Description based on publisher supplied metadata and other sources.

ISBN:

0-19-162741-0

0-19-876705-6

0-19-162690-2

1-280-59461-6

9786613624444

OCLC:

778572541