The construction of a reliable potential for GeO2 from first principles

被引：39

作者：

Marrocchelli, D. ^{[1
]}

Salanne, M. ^{[2
,3
]}

Madden, P. A. ^{[4
]}

Simon, C. ^{[2
,3
]}

Turq, P. ^{[2
,3
]}

机构：

[1] Univ Edinburgh, Sch Chem, Edinburgh EH9 3JJ, Midlothian, Scotland

[2] UPMC, UMR 7612, LI2C, F-75005 Paris, France

[3] CNRS, UMR 7612, LI2C, F-75005 Paris, France

[4] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

MOLECULAR PHYSICS | 2009年 / 107卷 / 4-6期

关键词：

GeO2; molecular dynamics; infrared spectrum; polarization effects; SiO2; POLARIZABLE IONIC-SOLUTIONS; GERMANIUM DIOXIDE; ELECTRICAL-PROPERTIES; VIBRATIONAL-SPECTRA; CANONICAL ENSEMBLE; DYNAMICS; LIQUID; SIMULATION; 1ST-PRINCIPLES; PRESSURE;

D O I：

10.1080/00268970902845347

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The construction of a reliable potential for GeO2 from first principles is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all the studied properties (structural, dynamical and vibrational) to a high degree of precision with a single set of parameters. In particular, the infrared spectrum was obtained using the expression proposed for the dielectric function of polarizable ionic solutions reported by Weis et al. [J. Chem. Phys. 91, 5544 (1989)]. The agreement with the experimental spectrum is very good, with three main bands that are associated with tetrahedral modes of the GeO2 network. Finally, we give a comparison with a simpler pair-additive potential.

引用

页码：443 / 452

页数：10

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