Anomalous dynamical charges, phonons, and the origin of negative thermal expansion in Y2W3O12

被引：21

作者：

Sumithra, S. ^{[1
]}

Waghmare, U. V.

Umarji, A. M.

机构：

[1] Indian Inst Sci, Mat Res Ctr, Bangalore 560012, Karnataka, India

[2] Indian Inst Sci, Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.76.024307

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use a combination of classical model and first-principles density functional theory calculations to study lattice dynamics of Y2W3O12 and identify phonons responsible for its negative thermal expansion (NTE). Born dynamical charges of various atoms are found to deviate anomalously from their nominal values. We find that the phonons with energy from 4 to 10 meV are the primary contributors to its NTE. These phonons involve rotations of the YO6 octahedra and WO4 tetrahedra in mutually opposite sense and collective translational atomic displacements, reflecting a strong mixing between acoustic and optic modes.

引用

页数：5

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