单层二硫化钼多相性质及相变的第一性原理研究∗OA北大核心CSCDCSTPCD
First-principles study on multiphase prop erty and phase transition of monolayer MoS2
Using first principles calculations within density functional theory, we investigate multiphase property and phase transition of monolayer MoS2. All the quantities are calculated using the Vienna ab initio simulation package. Calcula-tions are performed within the generalized gradient approximation with van der Waals corrections (optimized Perdew-Burke-Ernzerhof-vdW). The cutoff energy of plane-wave is set to be 400 eV. The atomic plane and its neighboring i…查看全部>>
张理勇;方粮;彭向阳
国防科学技术大学，高性能计算国家重点实验室，长沙 410072 国防科学技术大学计算机学院，长沙 410072国防科学技术大学，高性能计算国家重点实验室，长沙 410072
二硫化钼迁移率2H-1T相变密度泛函理论
MoS2mobility2H 1T phase transitiondensity functional theory
《物理学报》 2016 (12)
拓扑绝缘体Bi2Se3和Bi2Te3薄膜中巨Rashba效应的第一性原理研究
127101-1-127101-8,8
国家自然科学基金重点项目(批准号:61332003)、国家自然科学基金(批准号:11274265)和高性能计算国家重点实验室课题基金(批准号:201501-02)资助的课题.@@@@* Project supported by the Key Program of the National Natural Science Foundation of China (Grant No.61332003), the National Natural Science Foundation of China (Grant No.11274265), and the Fund from HPCL, China (Grant No.201501-02)
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