Wannier functions characterization of floating bonds in a-Si

M. Fornari; N. Marzari; M. Peressi; A. Baldereschi

doi:10.1016/S0927-0256(00)00191-9

Wannier functions characterization of floating bonds in a-Si

M. Fornari, N. Marzari, M. Peressi, A. Baldereschi

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9 Scopus citations

Abstract

We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. Maximally localized Wannier functions (MLWF) are computed in order to characterize the bonding and the electronic properties of these defects. The five-fold coordination defects give rise to delocalized states extending over several nearest neighbors (NNs), and therefore to very polarizable bonds and anomalously high Born effective charges for the defective atoms.

Original language	English
Pages (from-to)	337-342
Number of pages	6
Journal	Computational Materials Science
Volume	20
Issue number	3-4
DOIs	https://doi.org/10.1016/S0927-0256(00)00191-9
State	Published - 2001

Keywords

Amorphous silicon
Floating bonds
Wannier functions

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10.1016/S0927-0256(00)00191-9

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title = "Wannier functions characterization of floating bonds in a-Si",

abstract = "We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. Maximally localized Wannier functions (MLWF) are computed in order to characterize the bonding and the electronic properties of these defects. The five-fold coordination defects give rise to delocalized states extending over several nearest neighbors (NNs), and therefore to very polarizable bonds and anomalously high Born effective charges for the defective atoms.",

keywords = "Amorphous silicon, Floating bonds, Wannier functions",

author = "M. Fornari and N. Marzari and M. Peressi and A. Baldereschi",

note = "Funding Information: The authors wish to acknowledge INFM (Istituto Nazionale di Fisica della Materia) for the “Iniziativa Trasversale di Calcolo Parallelo”, and David Singh and the Naval Research Laboratory, where part of this work was performed with the support of ONR. We are also grateful to S. de Gironcoli for insightful comments. ",

year = "2001",

doi = "10.1016/S0927-0256(00)00191-9",

language = "English",

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pages = "337--342",

journal = "Computational Materials Science",

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TY - JOUR

T1 - Wannier functions characterization of floating bonds in a-Si

AU - Fornari, M.

AU - Marzari, N.

AU - Peressi, M.

AU - Baldereschi, A.

N1 - Funding Information: The authors wish to acknowledge INFM (Istituto Nazionale di Fisica della Materia) for the “Iniziativa Trasversale di Calcolo Parallelo”, and David Singh and the Naval Research Laboratory, where part of this work was performed with the support of ONR. We are also grateful to S. de Gironcoli for insightful comments.

PY - 2001

Y1 - 2001

N2 - We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. Maximally localized Wannier functions (MLWF) are computed in order to characterize the bonding and the electronic properties of these defects. The five-fold coordination defects give rise to delocalized states extending over several nearest neighbors (NNs), and therefore to very polarizable bonds and anomalously high Born effective charges for the defective atoms.

AB - We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. Maximally localized Wannier functions (MLWF) are computed in order to characterize the bonding and the electronic properties of these defects. The five-fold coordination defects give rise to delocalized states extending over several nearest neighbors (NNs), and therefore to very polarizable bonds and anomalously high Born effective charges for the defective atoms.

KW - Amorphous silicon

KW - Floating bonds

KW - Wannier functions

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U2 - 10.1016/S0927-0256(00)00191-9

DO - 10.1016/S0927-0256(00)00191-9

M3 - Article

AN - SCOPUS:0034919252

SN - 0927-0256

VL - 20

SP - 337

EP - 342

JO - Computational Materials Science

JF - Computational Materials Science

IS - 3-4

ER -

Wannier functions characterization of floating bonds in a-Si

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