期刊
PHYSICAL REVIEW B
卷 88, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.115122
关键词
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资金
- US Department of Energy, Office of Basic Energy Sciences
- Scientific User Facilities Division
- Materials Sciences and Engineering Division
- Division of Chemical Sciences, Geosciences, and Biosciences
- China Scholarship Council
We used x-ray and neutron diffraction to determine the low-temperature structure of IrTe2. A structural modulation was observed with a wave vector of k = (1/5,0,1/5) below T-s approximate to 285 K, accompanied by a structural transition from a trigonal to a triclinic lattice. We also performed first-principles calculations for high-temperature and low-temperature structures, which elucidate the nature of the phase transition and the low-temperature structure. A local bonding instability associated with the Te 5p states is likely the origin of the structural phase transition in IrTe2.
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