Directional Forces by Momentumless Excitation and Order-to-Order Transition in Peierls-Distorted Solids: The Case of GeTe

被引：55

作者：

Chen, Nian-Ke ^{[1
]}

Li, Xian-Bin ^{[1
]}

Bang, Junhyeok ^{[3
]}

Wang, Xue-Peng ^{[1
]}

Han, Dong ^{[4
]}

West, Damien ^{[2
]}

Zhang, Shengbai ^{[1
,2
]}

Sun, Hong-Bo ^{[1
]}

机构：

[1] Jilin Univ, Coll Elect Sci & Engn, State Key Lab Integrated Optoelect, Changchun 130012, Jilin, Peoples R China

[2] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA

[3] Korea Basic Sci Inst, Spin Engn Phys Team, Daejeon 305806, South Korea

[4] Chinese Acad Sci, Changchun Inst Opt Fine Mech & Phys, State Key Lab Luminescence & Applicat, Changchun 130033, Jilin, Peoples R China

来源：

PHYSICAL REVIEW LETTERS | 2018年 / 120卷 / 18期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; EFFICIENT; PSEUDOPOTENTIALS; GAP;

D O I：

10.1103/PhysRevLett.120.185701

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Time-dependent density-functional theory molecular dynamics reveals an unexpected effect of optical excitation in the experimentally observed rhombohedral-to-cubic transition of GeTe. The excitation induces coherent forces along [001], which may be attributed to the unique energy landscape of Peierls-distorted solids. The forces drive the A(lg) optical phonon mode in which Ge and Te move out of phase. Upon damping of the A(1)g mode, phase transition takes place, which involves no atomic diffusion, defect formation, or the nucleation and growth of the cubic phase.

引用

页数：5

共 32 条

[1] Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory [J].