Ab initio calculations of MgF2 (001) and (011) surface structure

A. F. Vassilyeva; R. I. Eglitis; E. A. Kotomin; A. K. Dauletbekova

doi:10.1016/j.physb.2010.01.118

Ab initio calculations of MgF2 (001) and (011) surface structure

A. F. Vassilyeva
, R. I. Eglitis
, E. A. Kotomin^*
, A. K. Dauletbekova

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics
Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

L.N. Gumilyov Eurasian National University
Max Planck Institute for Solid State Research

Research output: Contribution to journal › Article › peer-review

33 Citations (Scopus)

Abstract

We present the results of calculations of surface relaxations, rumplings, and charge distribution for the MgF₂ (0 0 1) and (0 1 1) surfaces using ab initio code Crystal-2003 and the hybrid exchange-correlation B3PW functional. These two neutral and polar surfaces show very small relaxation and negligible increase of covalent contribution to the chemical bonding thus remaining considerably ionic. The calculated bulk optical band gap is in a good agreement with the experimental value, whereas optical band gap for the polar (0 1 1) surface is reduced by 0.6 eV compared with the calculated bulk value, in contrast to the (0 0 1) surface gap which remains very close to the bulk.

Original language	English
Pages (from-to)	2125-2127
Number of pages	3
Journal	Physica B: Condensed Matter
Volume	405
Issue number	8
DOIs	https://doi.org/10.1016/j.physb.2010.01.118
Publication status	Published - 15 Apr 2010

OECD Field of Science

1.3 Physical Sciences

Keywords

Ab initio calculations
Atomic and electronic structure
Effective charges
MgF crystal
Optical band gap
Surface relaxation
Surfaces

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10.1016/j.physb.2010.01.118

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title = "Ab initio calculations of MgF2 (001) and (011) surface structure",

abstract = "We present the results of calculations of surface relaxations, rumplings, and charge distribution for the MgF2 (0 0 1) and (0 1 1) surfaces using ab initio code Crystal-2003 and the hybrid exchange-correlation B3PW functional. These two neutral and polar surfaces show very small relaxation and negligible increase of covalent contribution to the chemical bonding thus remaining considerably ionic. The calculated bulk optical band gap is in a good agreement with the experimental value, whereas optical band gap for the polar (0 1 1) surface is reduced by 0.6 eV compared with the calculated bulk value, in contrast to the (0 0 1) surface gap which remains very close to the bulk.",

keywords = "Ab initio calculations, Atomic and electronic structure, Effective charges, MgF crystal, Optical band gap, Surface relaxation, Surfaces",

author = "Vassilyeva, \{A. F.\} and Eglitis, \{R. I.\} and Kotomin, \{E. A.\} and Dauletbekova, \{A. K.\}",

year = "2010",

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doi = "10.1016/j.physb.2010.01.118",

language = "English",

volume = "405",

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journal = "Physica B: Condensed Matter",

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TY - JOUR

T1 - Ab initio calculations of MgF2 (001) and (011) surface structure

AU - Vassilyeva, A. F.

AU - Eglitis, R. I.

AU - Kotomin, E. A.

AU - Dauletbekova, A. K.

PY - 2010/4/15

Y1 - 2010/4/15

N2 - We present the results of calculations of surface relaxations, rumplings, and charge distribution for the MgF2 (0 0 1) and (0 1 1) surfaces using ab initio code Crystal-2003 and the hybrid exchange-correlation B3PW functional. These two neutral and polar surfaces show very small relaxation and negligible increase of covalent contribution to the chemical bonding thus remaining considerably ionic. The calculated bulk optical band gap is in a good agreement with the experimental value, whereas optical band gap for the polar (0 1 1) surface is reduced by 0.6 eV compared with the calculated bulk value, in contrast to the (0 0 1) surface gap which remains very close to the bulk.

AB - We present the results of calculations of surface relaxations, rumplings, and charge distribution for the MgF2 (0 0 1) and (0 1 1) surfaces using ab initio code Crystal-2003 and the hybrid exchange-correlation B3PW functional. These two neutral and polar surfaces show very small relaxation and negligible increase of covalent contribution to the chemical bonding thus remaining considerably ionic. The calculated bulk optical band gap is in a good agreement with the experimental value, whereas optical band gap for the polar (0 1 1) surface is reduced by 0.6 eV compared with the calculated bulk value, in contrast to the (0 0 1) surface gap which remains very close to the bulk.

KW - Ab initio calculations

KW - Atomic and electronic structure

KW - Effective charges

KW - MgF crystal

KW - Optical band gap

KW - Surface relaxation

KW - Surfaces

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U2 - 10.1016/j.physb.2010.01.118

DO - 10.1016/j.physb.2010.01.118

M3 - Article

AN - SCOPUS:77949264200

SN - 0921-4526

VL - 405

SP - 2125

EP - 2127

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 8

ER -

Ab initio calculations of MgF2 (001) and (011) surface structure

Abstract

OECD Field of Science

Keywords

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