The spin-spin zero-field splitting tensor in the projector-augmented-wave method

Zoltán Bodrog, A. Gali

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The projector-augmented-wave (PAW) method of electronic calculations has the unique feature that, while it is basically a pseudopotential-like treatment of density functional theory, it keeps a connection to reconstructible all-electron wavefunctions, and thus it can be considered less an approximation, yet having generally the same computational cost when it is compared to pseudopotential methods. The zero-field splitting of spin-spin interaction energy, although it is a core instrument in the treatment of a wide range of problems involving the behavior of electron spins in various materials, has not yet been implemented in PAW. We provide here all the background considerations for implementing the calculation of the zero-field splitting tensor within the framework of PAW.

Original languageEnglish
Article number015305
JournalJournal of Physics Condensed Matter
Volume26
Issue number1
DOIs
Publication statusPublished - Jan 8 2014

Fingerprint

projectors
Tensors
tensors
Electrons
pseudopotentials
Wave functions
Costs and Cost Analysis
electron spin
Density functional theory
density functional theory
costs
approximation
electronics
Costs
electrons
interactions
energy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Medicine(all)

Cite this

The spin-spin zero-field splitting tensor in the projector-augmented-wave method. / Bodrog, Zoltán; Gali, A.

In: Journal of Physics Condensed Matter, Vol. 26, No. 1, 015305, 08.01.2014.

Research output: Contribution to journalArticle

@article{ad3753e80e90404c9d08660736119721,
title = "The spin-spin zero-field splitting tensor in the projector-augmented-wave method",
abstract = "The projector-augmented-wave (PAW) method of electronic calculations has the unique feature that, while it is basically a pseudopotential-like treatment of density functional theory, it keeps a connection to reconstructible all-electron wavefunctions, and thus it can be considered less an approximation, yet having generally the same computational cost when it is compared to pseudopotential methods. The zero-field splitting of spin-spin interaction energy, although it is a core instrument in the treatment of a wide range of problems involving the behavior of electron spins in various materials, has not yet been implemented in PAW. We provide here all the background considerations for implementing the calculation of the zero-field splitting tensor within the framework of PAW.",
author = "Zolt{\'a}n Bodrog and A. Gali",
year = "2014",
month = "1",
day = "8",
doi = "10.1088/0953-8984/26/1/015305",
language = "English",
volume = "26",
journal = "Journal of Physics Condensed Matter",
issn = "0953-8984",
publisher = "IOP Publishing Ltd.",
number = "1",

}

TY - JOUR

T1 - The spin-spin zero-field splitting tensor in the projector-augmented-wave method

AU - Bodrog, Zoltán

AU - Gali, A.

PY - 2014/1/8

Y1 - 2014/1/8

N2 - The projector-augmented-wave (PAW) method of electronic calculations has the unique feature that, while it is basically a pseudopotential-like treatment of density functional theory, it keeps a connection to reconstructible all-electron wavefunctions, and thus it can be considered less an approximation, yet having generally the same computational cost when it is compared to pseudopotential methods. The zero-field splitting of spin-spin interaction energy, although it is a core instrument in the treatment of a wide range of problems involving the behavior of electron spins in various materials, has not yet been implemented in PAW. We provide here all the background considerations for implementing the calculation of the zero-field splitting tensor within the framework of PAW.

AB - The projector-augmented-wave (PAW) method of electronic calculations has the unique feature that, while it is basically a pseudopotential-like treatment of density functional theory, it keeps a connection to reconstructible all-electron wavefunctions, and thus it can be considered less an approximation, yet having generally the same computational cost when it is compared to pseudopotential methods. The zero-field splitting of spin-spin interaction energy, although it is a core instrument in the treatment of a wide range of problems involving the behavior of electron spins in various materials, has not yet been implemented in PAW. We provide here all the background considerations for implementing the calculation of the zero-field splitting tensor within the framework of PAW.

UR - http://www.scopus.com/inward/record.url?scp=84890501759&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84890501759&partnerID=8YFLogxK

U2 - 10.1088/0953-8984/26/1/015305

DO - 10.1088/0953-8984/26/1/015305

M3 - Article

VL - 26

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 1

M1 - 015305

ER -