Ab initio path integral molecular dynamics simulation of hydrogen in silicon

M. I. J. Probert; M. J. Glover

Ab initio path integral molecular dynamics simulation of hydrogen in silicon

Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

We report results of a first-principles theoretical study of an isolated neutral hydrogen atom in crystalline silicon. Spin-polarised density functional theory is used to treat the electrons, and the path-integral molecular dynamics method is used to describe the quantum properties of the nucleus at finite temperature. This is necessary as the hydrogen atom has sufficiently low mass that it exhibits significant nuclear quantum delocalisation and zero-point motion even at room temperature. Unlike post-hoc treatments, such as calculating a static potential energy surface, the path-integral treatment enables such effects to be included "on-the-fly". This is found to be significant, as a coupling is found between the structure of the host silicon lattice and the quantum delocalisation of the hydrogen defect.

Original language	English
Title of host publication	Hydrogen in Matter
Editors	GR Myneni, B Hjorvarsson
Place of Publication	MELVILLE
Publisher	American Institute of Physics
Pages	311
Number of pages	9
ISBN (Print)	0-7354-0329-5
Publication status	Published - 2006

Keywords

ab initio
path integral molecular dynamics
hydrogen
muon
silicon
CRYSTALLINE SILICON
MUONIUM
1ST-PRINCIPLES
SOLIDS

Cite this

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title = "Ab initio path integral molecular dynamics simulation of hydrogen in silicon",

abstract = "We report results of a first-principles theoretical study of an isolated neutral hydrogen atom in crystalline silicon. Spin-polarised density functional theory is used to treat the electrons, and the path-integral molecular dynamics method is used to describe the quantum properties of the nucleus at finite temperature. This is necessary as the hydrogen atom has sufficiently low mass that it exhibits significant nuclear quantum delocalisation and zero-point motion even at room temperature. Unlike post-hoc treatments, such as calculating a static potential energy surface, the path-integral treatment enables such effects to be included {"}on-the-fly{"}. This is found to be significant, as a coupling is found between the structure of the host silicon lattice and the quantum delocalisation of the hydrogen defect.",

keywords = "ab initio, path integral molecular dynamics, hydrogen, muon, silicon, CRYSTALLINE SILICON, MUONIUM, 1ST-PRINCIPLES, SOLIDS",

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year = "2006",

language = "English",

isbn = "0-7354-0329-5",

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editor = "GR Myneni and B Hjorvarsson",

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publisher = "American Institute of Physics",

address = "United States",

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TY - GEN

T1 - Ab initio path integral molecular dynamics simulation of hydrogen in silicon

AU - Probert, M. I. J.

AU - Glover, M. J.

PY - 2006

Y1 - 2006

N2 - We report results of a first-principles theoretical study of an isolated neutral hydrogen atom in crystalline silicon. Spin-polarised density functional theory is used to treat the electrons, and the path-integral molecular dynamics method is used to describe the quantum properties of the nucleus at finite temperature. This is necessary as the hydrogen atom has sufficiently low mass that it exhibits significant nuclear quantum delocalisation and zero-point motion even at room temperature. Unlike post-hoc treatments, such as calculating a static potential energy surface, the path-integral treatment enables such effects to be included "on-the-fly". This is found to be significant, as a coupling is found between the structure of the host silicon lattice and the quantum delocalisation of the hydrogen defect.

AB - We report results of a first-principles theoretical study of an isolated neutral hydrogen atom in crystalline silicon. Spin-polarised density functional theory is used to treat the electrons, and the path-integral molecular dynamics method is used to describe the quantum properties of the nucleus at finite temperature. This is necessary as the hydrogen atom has sufficiently low mass that it exhibits significant nuclear quantum delocalisation and zero-point motion even at room temperature. Unlike post-hoc treatments, such as calculating a static potential energy surface, the path-integral treatment enables such effects to be included "on-the-fly". This is found to be significant, as a coupling is found between the structure of the host silicon lattice and the quantum delocalisation of the hydrogen defect.

KW - ab initio

KW - path integral molecular dynamics

KW - hydrogen

KW - muon

KW - silicon

KW - CRYSTALLINE SILICON

KW - MUONIUM

KW - 1ST-PRINCIPLES

KW - SOLIDS

M3 - Conference contribution

SN - 0-7354-0329-5

SP - 311

BT - Hydrogen in Matter

A2 - Myneni, GR

A2 - Hjorvarsson, B

PB - American Institute of Physics

CY - MELVILLE

ER -