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Uniaxial negative thermal expansion and band renormalization in monolayer T-d-MoTe2 at low temperature

文献类型：期刊论文

作者Ge, Yu3,4; Ding, Zhenyu3,4; Meng, Wenjie3; Wang, Jihao3; Hou, Yubin3; Wu, Gang5; Lu, Qingyou1,2,3,6; Yang, Xiaoping3
刊名PHYSICAL REVIEW B
出版日期2020-03-05
卷号101
ISSN号2469-9950
DOI10.1103/PhysRevB.101.104305
通讯作者Wu, Gang(wug@ihpc.a-star.edu.sg) ; Lu, Qingyou(qxl@ustc.edu.cn) ; Yang, Xiaoping(xpyang@hmfl.ac.cn)
英文摘要The temperature-induced structure variation and its effect on physical properties is pivotal in material preparation for devices application. Motivated by surface scanning tunnel microscope (STM) measurement of T-d-MoTe2 single crystal at low temperature, temperature dependent electronic structure, lattice dynamics, and topological properties are explored to understand the microscopic origin of the observed anisotropic negative thermal expansion and abnormal STM images below 70 K. Remarkably, we find that the nonequivalent Te atoms in T-d-MoTe2 have qualitatively different contributions to both phonon spectra and electronic structures. The in-plane longitudinal acoustic mode and the Te-(2) atoms are found to play an important role in uniaxial negative thermal expansion and the temperature dependent electronic phase transition, respectively. Interestingly, under the scalar relativistic approximation, a band renormalization occurs, accompanied by a Dirac phase transition from type II to type I, upon cooling below 70 K. Introducing spin-orbit coupling induces a temperature dependent semimetal-semiconductor transition. Our results explain the experimental phenomena very well: abnormal surface STM image below 70 K does not originate from the displacement of the Te atoms but the band renormalization owing to strong electron-lattice coupling.
WOS关键词INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; VALLEY POLARIZATION ; SPIN ; WAVE ; SUPERCONDUCTIVITY ; TRANSITION ; MOS2 ; STATE
资助项目National Key Research and Development Program of China[2018YFA0305700] ; National Key Research and Development Program of China[2017YFA0403600] ; National Key Research and Development Program of China[2017YFA0402903] ; National Key Research and Development Program of China[2016YFA0401003] ; National Natural Science Foundation of China (NSFC)[11674325] ; National Natural Science Foundation of China (NSFC)[U1632162] ; National Natural Science Foundation of China (NSFC)[51627901] ; National Natural Science Foundation of China (NSFC)[U1932216] ; Hefei Science Center CAS[2018HSC-UE014] ; Maintenance and Renovation Project for CAS Major Scientific and Technological Infrastructure[DSS-WXGZ-2019-0011] ; High Magnetic Field Laboratory of Anhui Province ; Anhui Laboratory of Advanced Photon Science and Technology
WOS研究方向Materials Science ; Physics
语种英语
WOS记录号WOS:000518435700002
出版者AMER PHYSICAL SOC
资助机构National Key Research and Development Program of China ; National Natural Science Foundation of China (NSFC) ; Hefei Science Center CAS ; Maintenance and Renovation Project for CAS Major Scientific and Technological Infrastructure ; High Magnetic Field Laboratory of Anhui Province ; Anhui Laboratory of Advanced Photon Science and Technology
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/103861]  
专题中国科学院合肥物质科学研究院
通讯作者Wu, Gang; Lu, Qingyou; Yang, Xiaoping
作者单位1.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China
2.Chinese Acad Sci, Hefei Sci Ctr, Hefei 230031, Peoples R China
3.Chinese Acad Sci, Anhui Prov Key Lab Condensed Matter Phys Extreme, High Magnet Field Lab, Hefei 230031, Peoples R China
4.Univ Sci & Technol China, Sci Isl Branch, Grad Sch, Hefei 230026, Peoples R China
5.Inst High Performance Comp, 1 Fusionopolis Way,16-16 Connexis, Singapore 138632, Singapore
6.Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Peoples R China
推荐引用方式
GB/T 7714		 Ge, Yu,Ding, Zhenyu,Meng, Wenjie,et al. Uniaxial negative thermal expansion and band renormalization in monolayer T-d-MoTe2 at low temperature[J]. PHYSICAL REVIEW B,2020,101.
APA Ge, Yu.,Ding, Zhenyu.,Meng, Wenjie.,Wang, Jihao.,Hou, Yubin.,...&Yang, Xiaoping.(2020).Uniaxial negative thermal expansion and band renormalization in monolayer T-d-MoTe2 at low temperature.PHYSICAL REVIEW B,101.
MLA Ge, Yu,et al."Uniaxial negative thermal expansion and band renormalization in monolayer T-d-MoTe2 at low temperature".PHYSICAL REVIEW B 101(2020).

入库方式： OAI收割

来源：合肥物质科学研究院

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