Two-electron states in Ba0.6K0.4BiO3 via discretized path integral molecular dynamics

C. Y. Lee; P. A. Deymier

doi:10.1016/S0038-1098(97)00062-8

Two-electron states in Ba_0.6K_0.4BiO₃ via discretized path integral molecular dynamics

C. Y. Lee, P. A. Deymier

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Abstract

We report for the calculation of the electronic singlet and triplet states in Ba_0.6K_0.4BiO₃ by a discretized path integral molecular dynamics which includes quantum indistinguishability. We show that two nonpolarized electrons form a bound complex within a single Bi ion. Two polarized electrons are located on different Bi sites. The singlet-triplet splitting is found to be ∼0.6 eV.

Original language	English (US)
Pages (from-to)	653-657
Number of pages	5
Journal	Solid State Communications
Volume	102
Issue number	9
DOIs	https://doi.org/10.1016/S0038-1098(97)00062-8
State	Published - Jun 1997

ASJC Scopus subject areas

General Chemistry
Condensed Matter Physics
Materials Chemistry

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10.1016/S0038-1098(97)00062-8

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title = "Two-electron states in Ba0.6K0.4BiO3 via discretized path integral molecular dynamics",

abstract = "We report for the calculation of the electronic singlet and triplet states in Ba0.6K0.4BiO3 by a discretized path integral molecular dynamics which includes quantum indistinguishability. We show that two nonpolarized electrons form a bound complex within a single Bi ion. Two polarized electrons are located on different Bi sites. The singlet-triplet splitting is found to be ∼0.6 eV.",

author = "Lee, {C. Y.} and Deymier, {P. A.}",

year = "1997",

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T1 - Two-electron states in Ba0.6K0.4BiO3 via discretized path integral molecular dynamics

AU - Lee, C. Y.

AU - Deymier, P. A.

PY - 1997/6

Y1 - 1997/6

N2 - We report for the calculation of the electronic singlet and triplet states in Ba0.6K0.4BiO3 by a discretized path integral molecular dynamics which includes quantum indistinguishability. We show that two nonpolarized electrons form a bound complex within a single Bi ion. Two polarized electrons are located on different Bi sites. The singlet-triplet splitting is found to be ∼0.6 eV.

AB - We report for the calculation of the electronic singlet and triplet states in Ba0.6K0.4BiO3 by a discretized path integral molecular dynamics which includes quantum indistinguishability. We show that two nonpolarized electrons form a bound complex within a single Bi ion. Two polarized electrons are located on different Bi sites. The singlet-triplet splitting is found to be ∼0.6 eV.

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DO - 10.1016/S0038-1098(97)00062-8

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VL - 102

SP - 653

EP - 657

JO - Solid State Communications

JF - Solid State Communications

IS - 9

ER -

Two-electron states in Ba_0.6K_0.4BiO₃ via discretized path integral molecular dynamics

Abstract

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