Ground-state electronic properties of diamond in the local-density formalism

Alex Zunger, Arthur J Freeman

Research output: Contribution to journalArticle

106 Citations (Scopus)

Abstract

We use our previously reported method for solving self-consistently the local-density one-particle equations in a numerical-basis-set linear combination of atomic orbitals expansion to study the ground-state charge density, x-ray structure factors, directional Compton profile, total energy, cohesive energy, equilibrium lattice constant, and behavior of one-electron properties under pressure of diamond. Good agreement is obtained with available experiment data. The results are compared with those obtained by the restricted Hartree-Fock model: the role of electron exchange and correlation on the binding mechanism, the charge density, and the momentum density is discussed.

Original languageEnglish
Pages (from-to)5049-5065
Number of pages17
JournalPhysical Review B
Volume15
Issue number10
DOIs
Publication statusPublished - 1977

Fingerprint

Diamond
Charge density
Electronic properties
Ground state
Diamonds
diamonds
formalism
ground state
Electrons
electronics
Lattice constants
Momentum
X rays
electrons
Experiments
momentum
orbitals
expansion
energy
profiles

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ground-state electronic properties of diamond in the local-density formalism. / Zunger, Alex; Freeman, Arthur J.

In: Physical Review B, Vol. 15, No. 10, 1977, p. 5049-5065.

Research output: Contribution to journalArticle

@article{b2bbd1eac64f4d58965491aeb7e808e5,
title = "Ground-state electronic properties of diamond in the local-density formalism",
abstract = "We use our previously reported method for solving self-consistently the local-density one-particle equations in a numerical-basis-set linear combination of atomic orbitals expansion to study the ground-state charge density, x-ray structure factors, directional Compton profile, total energy, cohesive energy, equilibrium lattice constant, and behavior of one-electron properties under pressure of diamond. Good agreement is obtained with available experiment data. The results are compared with those obtained by the restricted Hartree-Fock model: the role of electron exchange and correlation on the binding mechanism, the charge density, and the momentum density is discussed.",
author = "Alex Zunger and Freeman, {Arthur J}",
year = "1977",
doi = "10.1103/PhysRevB.15.5049",
language = "English",
volume = "15",
pages = "5049--5065",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "10",

}

TY - JOUR

T1 - Ground-state electronic properties of diamond in the local-density formalism

AU - Zunger, Alex

AU - Freeman, Arthur J

PY - 1977

Y1 - 1977

N2 - We use our previously reported method for solving self-consistently the local-density one-particle equations in a numerical-basis-set linear combination of atomic orbitals expansion to study the ground-state charge density, x-ray structure factors, directional Compton profile, total energy, cohesive energy, equilibrium lattice constant, and behavior of one-electron properties under pressure of diamond. Good agreement is obtained with available experiment data. The results are compared with those obtained by the restricted Hartree-Fock model: the role of electron exchange and correlation on the binding mechanism, the charge density, and the momentum density is discussed.

AB - We use our previously reported method for solving self-consistently the local-density one-particle equations in a numerical-basis-set linear combination of atomic orbitals expansion to study the ground-state charge density, x-ray structure factors, directional Compton profile, total energy, cohesive energy, equilibrium lattice constant, and behavior of one-electron properties under pressure of diamond. Good agreement is obtained with available experiment data. The results are compared with those obtained by the restricted Hartree-Fock model: the role of electron exchange and correlation on the binding mechanism, the charge density, and the momentum density is discussed.

UR - http://www.scopus.com/inward/record.url?scp=0006294614&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0006294614&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.15.5049

DO - 10.1103/PhysRevB.15.5049

M3 - Article

AN - SCOPUS:0006294614

VL - 15

SP - 5049

EP - 5065

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 10

ER -