Calculation of phonon dispersion curves by the direct method

被引：77

作者：

Parlinski, K ^{[1
]}

机构：

[1] Inst Nucl Phys, PL-31342 Krakow, Poland

来源：

NEUTRONS AND NUMERICAL METHODS-N(2)M | 1999年 / 479卷

关键词：

D O I：

10.1063/1.59457

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：

We report on a direct method which allows, making: use of the full crystal symmetry, to calculate the phonon dispersion curves from known Hellmann-Feynman forces found by any nb initio program. For non-ionic crystals the direct method reproduces exactly the dispersion curves, provided the range of interaction is confined to the supercell, or it interpolates the dispersion curves between frequencies exactly calculated at special wave vectors, when the interaction range exceeds the supercell size. A windows type software called PHONON, which calculates dispersion curves using the direct method, has been written.

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页码：121 / 126

页数：6

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