Vibrational properties of Ba1-xKxBiO3. A molecular dynamics study

C. Y. Lee, Pierre A Deymier

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We present a rigid-ion model of Ba1-xKxBiO3 for compositions x=0.25 and x=0.40. Partial vibrational density of states of ions in the compounds Ba0.75K0.25BiO3 and Ba0.6K0.4BiO3 are reported at room temperature and 100 K. The oxygen modes dominate the vibrational spectrum from 150 up to 820 cm-1. The low frequency modes are associated with the cations. The number of substituted K around an oxygen favors high frequency vibrational modes. Qualitative agreement between the calculated phonon density of states of Ba0.6K0.4BiO3 and available experimental data is achieved.

Original languageEnglish (US)
Pages (from-to)268-272
Number of pages5
JournalPhysica B: Condensed Matter
Volume168
Issue number4
DOIs
StatePublished - May 2 1991

Fingerprint

Vibrational spectra
Molecular dynamics
Ions
Oxygen
molecular dynamics
oxygen
vibrational spectra
Cations
vibration mode
ions
Positive ions
low frequencies
cations
room temperature
Chemical analysis
Temperature

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Vibrational properties of Ba1-xKxBiO3. A molecular dynamics study. / Lee, C. Y.; Deymier, Pierre A.

In: Physica B: Condensed Matter, Vol. 168, No. 4, 02.05.1991, p. 268-272.

Research output: Contribution to journalArticle

@article{312aaf717d7144af9fba5c88c7e99fa3,
title = "Vibrational properties of Ba1-xKxBiO3. A molecular dynamics study",
abstract = "We present a rigid-ion model of Ba1-xKxBiO3 for compositions x=0.25 and x=0.40. Partial vibrational density of states of ions in the compounds Ba0.75K0.25BiO3 and Ba0.6K0.4BiO3 are reported at room temperature and 100 K. The oxygen modes dominate the vibrational spectrum from 150 up to 820 cm-1. The low frequency modes are associated with the cations. The number of substituted K around an oxygen favors high frequency vibrational modes. Qualitative agreement between the calculated phonon density of states of Ba0.6K0.4BiO3 and available experimental data is achieved.",
author = "Lee, {C. Y.} and Deymier, {Pierre A}",
year = "1991",
month = "5",
day = "2",
doi = "10.1016/0921-4526(91)90060-R",
language = "English (US)",
volume = "168",
pages = "268--272",
journal = "Physica B: Condensed Matter",
issn = "0921-4526",
publisher = "Elsevier",
number = "4",

}

TY - JOUR

T1 - Vibrational properties of Ba1-xKxBiO3. A molecular dynamics study

AU - Lee, C. Y.

AU - Deymier, Pierre A

PY - 1991/5/2

Y1 - 1991/5/2

N2 - We present a rigid-ion model of Ba1-xKxBiO3 for compositions x=0.25 and x=0.40. Partial vibrational density of states of ions in the compounds Ba0.75K0.25BiO3 and Ba0.6K0.4BiO3 are reported at room temperature and 100 K. The oxygen modes dominate the vibrational spectrum from 150 up to 820 cm-1. The low frequency modes are associated with the cations. The number of substituted K around an oxygen favors high frequency vibrational modes. Qualitative agreement between the calculated phonon density of states of Ba0.6K0.4BiO3 and available experimental data is achieved.

AB - We present a rigid-ion model of Ba1-xKxBiO3 for compositions x=0.25 and x=0.40. Partial vibrational density of states of ions in the compounds Ba0.75K0.25BiO3 and Ba0.6K0.4BiO3 are reported at room temperature and 100 K. The oxygen modes dominate the vibrational spectrum from 150 up to 820 cm-1. The low frequency modes are associated with the cations. The number of substituted K around an oxygen favors high frequency vibrational modes. Qualitative agreement between the calculated phonon density of states of Ba0.6K0.4BiO3 and available experimental data is achieved.

UR - http://www.scopus.com/inward/record.url?scp=0026413364&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0026413364&partnerID=8YFLogxK

U2 - 10.1016/0921-4526(91)90060-R

DO - 10.1016/0921-4526(91)90060-R

M3 - Article

AN - SCOPUS:0026413364

VL - 168

SP - 268

EP - 272

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

SN - 0921-4526

IS - 4

ER -