First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

被引：114

作者：

Tadano, Terumasa ^{[1
,2
]}

Tsuneyuki, Shinji ^{[3
,4
]}

机构：

[1] Natl Inst Mat Sci, ICYS, Tsukuba, Ibaraki 3050047, Japan

[2] Natl Inst Mat Sci, Res & Serv Div Mat Data & Integrated Syst MaDIS, Tsukuba, Ibaraki 3050047, Japan

[3] Univ Tokyo, Dept Phys, Bunkyo Ku, Tokyo 1130033, Japan

[4] Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2018年 / 87卷 / 04期

基金：

日本科学技术振兴机构;

关键词：

THERMAL-CONDUCTIVITY; STRONTIUM-TITANATE; SELF-ENERGY; PHONON; SCATTERING; MODEL; SRTIO3;

D O I：

10.7566/JPSJ.87.041015

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

引用

页数：11

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