Formation and mobility of Li point defects in LiBO2

A first-principles investigation

Mazharul M. Islam, Thomas Bredow, Paul Heitjans

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The formation and mobility of Li point defects in lithium metaborate (LiBO2) are investigated theoretically with periodic quantum chemical methods. Calculated defect formation energies obtained with a density functional theory/Hartree-Fock hybrid method and with the Perdew-Wang density functional method are compared. The basis set effect is investigated by comparison of results obtained with atom-centered basis functions and plane waves. With both methods, only a moderate relaxation is observed for the atoms surrounding the Li defect position. The defect-induced change of electronic properties is investigated by calculating the density of states for the stoichiometric and defective supercells. Various pathways for Li diffusion are investigated using the climbing-image nudged elastic band (cNEB) approach. It is observed that the Li+ ion migrates along the c direction and in the xy plane. The calculated activation energies are in reasonable accordance with experiment.

Original languageEnglish
Pages (from-to)12343-12349
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number25
Early online date8 Jun 2011
DOIs
Publication statusPublished - 30 Jun 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Cite this

Formation and mobility of Li point defects in LiBO2 : A first-principles investigation. / Islam, Mazharul M.; Bredow, Thomas; Heitjans, Paul.

In: Journal of Physical Chemistry C, Vol. 115, No. 25, 30.06.2011, p. 12343-12349.

Research output: Contribution to journalArticle

@article{5935f960b3564198ab326072d67b291b,
title = "Formation and mobility of Li point defects in LiBO2: A first-principles investigation",
abstract = "The formation and mobility of Li point defects in lithium metaborate (LiBO2) are investigated theoretically with periodic quantum chemical methods. Calculated defect formation energies obtained with a density functional theory/Hartree-Fock hybrid method and with the Perdew-Wang density functional method are compared. The basis set effect is investigated by comparison of results obtained with atom-centered basis functions and plane waves. With both methods, only a moderate relaxation is observed for the atoms surrounding the Li defect position. The defect-induced change of electronic properties is investigated by calculating the density of states for the stoichiometric and defective supercells. Various pathways for Li diffusion are investigated using the climbing-image nudged elastic band (cNEB) approach. It is observed that the Li+ ion migrates along the c direction and in the xy plane. The calculated activation energies are in reasonable accordance with experiment.",
author = "Islam, {Mazharul M.} and Thomas Bredow and Paul Heitjans",
year = "2011",
month = "6",
day = "30",
doi = "10.1021/jp203045f",
language = "English",
volume = "115",
pages = "12343--12349",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "25",

}

TY - JOUR

T1 - Formation and mobility of Li point defects in LiBO2

T2 - A first-principles investigation

AU - Islam, Mazharul M.

AU - Bredow, Thomas

AU - Heitjans, Paul

PY - 2011/6/30

Y1 - 2011/6/30

N2 - The formation and mobility of Li point defects in lithium metaborate (LiBO2) are investigated theoretically with periodic quantum chemical methods. Calculated defect formation energies obtained with a density functional theory/Hartree-Fock hybrid method and with the Perdew-Wang density functional method are compared. The basis set effect is investigated by comparison of results obtained with atom-centered basis functions and plane waves. With both methods, only a moderate relaxation is observed for the atoms surrounding the Li defect position. The defect-induced change of electronic properties is investigated by calculating the density of states for the stoichiometric and defective supercells. Various pathways for Li diffusion are investigated using the climbing-image nudged elastic band (cNEB) approach. It is observed that the Li+ ion migrates along the c direction and in the xy plane. The calculated activation energies are in reasonable accordance with experiment.

AB - The formation and mobility of Li point defects in lithium metaborate (LiBO2) are investigated theoretically with periodic quantum chemical methods. Calculated defect formation energies obtained with a density functional theory/Hartree-Fock hybrid method and with the Perdew-Wang density functional method are compared. The basis set effect is investigated by comparison of results obtained with atom-centered basis functions and plane waves. With both methods, only a moderate relaxation is observed for the atoms surrounding the Li defect position. The defect-induced change of electronic properties is investigated by calculating the density of states for the stoichiometric and defective supercells. Various pathways for Li diffusion are investigated using the climbing-image nudged elastic band (cNEB) approach. It is observed that the Li+ ion migrates along the c direction and in the xy plane. The calculated activation energies are in reasonable accordance with experiment.

UR - http://www.scopus.com/inward/record.url?scp=79959499335&partnerID=8YFLogxK

U2 - 10.1021/jp203045f

DO - 10.1021/jp203045f

M3 - Article

VL - 115

SP - 12343

EP - 12349

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 25

ER -