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Pressure-dependent electronic,optical,and mechanical properties of antiperovskite X3NP(X=Ca,Mg):A first-principles study

Chunbao Feng Gang Tang Gang Zhang Changhe Wu Xin Luo Tao Hu Fanchuan Chen Shichang Li Shengnan Duan Wenjie Hou Dengfeng Li

半导体学报（英文版）2023，Vol.44Issue(10)：47-55,9.
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半导体学报（英文版）2023，Vol.44Issue(10)：47-55,9.DOI:10.1088/1674-4926/44/10/102101

Pressure-dependent electronic,optical,and mechanical properties of antiperovskite X3NP(X=Ca,Mg):A first-principles study

Pressure-dependent electronic,optical,and mechanical properties of antiperovskite X3NP(X=Ca,Mg):A first-principles study

Chunbao Feng 1Gang Tang 2Gang Zhang 3Changhe Wu 4Xin Luo 4Tao Hu 4Fanchuan Chen 4Shichang Li 1Shengnan Duan 1Wenjie Hou 5Dengfeng Li1

作者信息

  • 1. School of Science,Chongqing University of Posts and Telecommunications,Chongqing 400065,China||Institute for Advanced Sciences,Chongqing University of Posts and Telecommunications,Chongqing 400065,China
  • 2. Advanced Research Institute of Multidisciplinary Science,Beijing Institute of Technology,Beijing 100081,China
  • 3. Institute of High Performance Computing,A*STAR,138632,Singapore
  • 4. School of Science,Chongqing University of Posts and Telecommunications,Chongqing 400065,China
  • 5. School of Computer Science and Technology,Northwestern Polytechnical University,Xi'an 710129,China
  • 折叠

摘要

关键词

antiperovskite/hydrostatic pressure/physical properties/first-principles calculations

Key words

antiperovskite/hydrostatic pressure/physical properties/first-principles calculations

引用本文复制引用

Chunbao Feng,Gang Tang,Gang Zhang,Changhe Wu,Xin Luo,Tao Hu,Fanchuan Chen,Shichang Li,Shengnan Duan,Wenjie Hou,Dengfeng Li..Pressure-dependent electronic,optical,and mechanical properties of antiperovskite X3NP(X=Ca,Mg):A first-principles study[J].半导体学报（英文版）,2023,44(10):47-55,9.

基金项目

C.B.F.is supported by the Science and Technology Research Program of Chongqing Municipal Education Commis-sion(Grant No.KJQN202100626).G.T.is supported by Beijing Institute of Technology Research Fund Program for Young Scholars(Grant No.XSQD-202222008).S.D.thanks the sup-port from the National Natural Science Foundation of China(Grant No.12204081),the Natural Science Foundation of Chongqing(Grant No.2022NSCQ-MSX2540),the Science and Technology Research Program of Chongqing Municipal Educa-tion Commission(Grant No.KJQN202200619).The work was carried out at National Supercomputer Center in Tianjin,and this research was supported by TianHe Qingsuo Project-spe-cial fund project. （Grant No.KJQN202100626）

半导体学报（英文版）

OACSCDCSTPCD

1674-4926

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