Ab initio investigation of the lattice dynamics of fluoride scheelite LiYF4

被引：9

作者：

Minisini, B ^{[1
]}

Wang, QA ^{[1
]}

Tsobnang, F ^{[1
]}

机构：

[1] Inst Super Mat & Mecan, F-72000 Le Mans, France

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2005年 / 17卷 / 33期

关键词：

D O I：

10.1088/0953-8984/17/33/001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report on the phonon dynamics of LiYF4 obtained by a direct method using density functional theory. The longitudinal optical/transverse optical (LO/TO) splitting was not investigated. First, the equilibrium structure was evaluated via a full relaxation of the structure. Then phonon dispersion curves, velocities of sound, frequencies of Raman and infrared active modes, and density of states were calculated. Moreover, the elastic stiffness coefficients and specific heat capacity were evaluated from these data. The agreement between calculated and experimental frequencies are acceptable since, in general, the discrepancies are within 8%.

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页码：4953 / 4962

页数：10

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