The Kohn-Sham equation for deformed crystals /
"The solution to the Kohn-Sham equation in the density functional theory of the quantum many-body problem is studied in the context of the electronic structure of smoothly deformed macroscopic crystals. An analog of the classical Cauchy-Born rule for crystal lattices is established for the elec...
Cote: | Libro Electrónico |
---|---|
Auteur principal: | |
Autres auteurs: | |
Format: | Électronique eBook |
Langue: | Inglés |
Publié: |
Providence, Rhode Island :
American Mathematical Society,
[2012]
|
Collection: | Memoirs of the American Mathematical Society ;
no. 1040. |
Sujets: | |
Accès en ligne: | Texto completo |
Résumé: | "The solution to the Kohn-Sham equation in the density functional theory of the quantum many-body problem is studied in the context of the electronic structure of smoothly deformed macroscopic crystals. An analog of the classical Cauchy-Born rule for crystal lattices is established for the electronic structure of the deformed crystal under the following physical conditions: (1) the band structure of the undeformed crystal has a gap, i.e. the crystal is an insulator, (2) the charge density waves are stable, and (3) the macroscopic dielectric tensor is positive definite. The effective equation governing the piezoelectric effect of a material is rigorously derived. Along the way, we also establish a number of fundamental properties of the Kohn-Sham map." |
---|---|
Description: | "Volume 221, number 1040 (fourth of 5 numbers) January 2013." |
Description matérielle: | 1 online resource (v, 97 pages) : illustrations |
Bibliographie: | Includes bibliographical references (page 97). |
ISBN: | 9780821894668 0821894668 |
ISSN: | 0065-9266 ; |