First-Principles Calculation of Finite-Temperature Materials Properties Opened Up by Anharmonic Phonon Theory

Tadano Terumasa

doi:10.11316/butsuri.78.9_542

Bibliographic Information

Other Title

非調和フォノン理論が拓く有限温度物性の第一原理計算

Abstract

<p>Phonon calculations based on density functional theory have been actively used to predict and understand various phonon-related properties, including phase stability, carrier mobility, and superconducting transition temperature. However, the commonly employed harmonic approximation (HA) often fails in functional materials as it yields imaginary phonons. To overcome the limitation of the HA, ab initio self-consistent phonon method, as well as its extension, have recently been developed and employed successfully. In this short review, we show how the advent of these new techniques solves the long-standing issues inherent to the HA and opens up the way for exploring the finite-temperature properties of broader material space from first principles.</p>

Journal

Butsuri

Butsuri 78 (9), 542-547, 2023-09-05

The Physical Society of Japan

Details 詳細情報について

CRID: 1390578847120785920

DOI: 10.11316/butsuri.78.9_542

ISSN: 24238872; 00290181

Text Lang: ja

Data Source

JaLC

Abstract License Flag: Disallowed

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