Ab-initio electronic structure, optical, dielectric and bonding properties of lizardite-1T

被引：18

作者：

Hossain, F. M. ^{[1
]}

Dlugogorski, B. Z. ^{[2
]}

Kennedy, E. M. ^{[2
]}

Belova, I. V. ^{[1
]}

Murch, G. E. ^{[1
]}

机构：

[1] Univ Newcastle, Sch Engn, Prior Res Ctr Geotech & Mat Modelling, Univ Ctr Mass & Thermal Transport Engn Mat, Callaghan, NSW 2308, Australia

[2] Univ Newcastle, Sch Engn, Prior Res Ctr Energy, Callaghan, NSW 2308, Australia

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2011年 / 50卷 / 05期

关键词：

DFT; Electronic structure; Dielectric properties; Bonding properties; TOTAL-ENERGY CALCULATIONS; POPULATION ANALYSIS; PSEUDOPOTENTIALS; SEQUESTRATION; SPECTRUM; ELBA;

D O I：

10.1016/j.commatsci.2011.01.003

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic, optical, dielectric and bonding properties of lizardite-1T [Mg3Si2O5(OH)(4)] are investigated using plane wave pseudopotential density-functional theory (DFT) method taking the generalized gradient approximation (GGA) as the exchange-correlation energy functional. The structural properties are consistent with the earlier experimental and theoretical results. The direct electronic band gap at the F-point is estimated to be 3.34 eV, which is less than the optical band gap of similar to 4.0 eV measured from the fundamental absorption edge. A remarkable optical anisotropy is observed in the optical spectra. The dielectric properties are consistent with previous theoretical calculations. Analysis of Mulliken charge and bonding population shows the coexistence of covalent and ionic bonding in the lizardite-1T and the results are also consistent with previous theoretical calculations and experimental results. (c) 2011 Elsevier B.V. All rights reserved.

引用

页码：1725 / 1730

页数：6

共 21 条

[1] Atomistic calculations of structural and elastic properties of serpentine minerals: the case of lizardite [J].