Quantum paraelectric phase of SrTiO3 from first principles

被引：27

作者：

Shin, Dongbin ^{[1
,2
]}

Latini, Simone ^{[1
,2
]}

Schaefer, Christian ^{[1
,2
]}

Sato, Shunsuke A. ^{[1
,2
,3
]}

De Giovannini, Umberto ^{[1
,2
,4
]}

Huebener, Hannes ^{[1
,2
]}

Rubio, Angel ^{[1
,2
,4
,5
]}

机构：

[1] Max Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany

[2] Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany

[3] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki 3058577, Japan

[4] Univ Basque Country, UPV EHU, Dept Fis Mat, Nanobio Spect Grp, San Sebastian 20018, Spain

[5] Flatiron Inst, Ctr Computat Quantum Phys CCQ, 162 Fifth Ave, New York, NY 10010 USA

来源：

PHYSICAL REVIEW B | 2021年 / 104卷 / 06期

基金：

欧洲研究理事会;

关键词：

DIELECTRIC SUSCEPTIBILITY; TEMPERATURE-DEPENDENCE; STRONTIUM-TITANATE; FERROELECTRICITY; TRANSITION; DYNAMICS; SUPERCONDUCTIVITY; REPRESENTATION; SCATTERING; KTAO3;

D O I：

10.1103/PhysRevB.104.L060103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We demonstrate how the quantum paraelectric ground state of SrTiO3 can be accessed via a microscopic ab initio approach based on density functional theory. At low temperature the quantum fluctuations are strong enough to stabilize the paraelectric phase even though a classical description would predict a ferroelectric phase. We find that accounting for quantum fluctuations of the lattice and for the strong coupling between the ferroelectric soft mode and lattice elongation is necessary to achieve quantitative agreement with experimental frequency of the ferroelectric soft mode. The temperature dependent properties in SrTiO3 are also well captured by the present microscopic framework.

引用

页数：6

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