Structural model of substitutional sulfur in diamond  

作　　者：Hongyu Yu Nan Gao Hongdong Li Xuri Huang Defang Duan Kuo Bao Mingfeng Zhu Bingbing Liu Tian Cui 于洪雨;高楠;李红东;黄旭日;段德芳;包括;朱明枫;刘冰冰;崔田(State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012,China;Institute of Theoretical Chemistry,Jilin University,Changchun 130012,China)

机构地区：[1]State Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012,China [2]Institute of Theoretical Chemistry,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics B》2019年第8期376-381,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11704143,51672102,51632002,and 11604023);the National Key Research and Development Program of China(Grant Nos.2018YFA0305900 and 2016YFB0201204);the Program for Changjiang Scholars and Innovative Research Team in University(Grant No.IRT-15R23)

摘　　要：Based on ab initio calculations,it is found that the donor center of substitutional sulfur(S)in diamond with C2v symmetry is more stable than that with C3vsymmetry,which is different from previous reports in literature.The energy difference of C2vand C3vstructures is qualitatively affected by the supercell size,and the 216-atom supercell could be proposed as the minimum to obtain stable configuration of substitutional S in diamond.Using supercells of up to 512 atoms,the donor level of substitutional S with C2vsymmetry is deep.Based on ab initio calculations, it is found that the donor center of substitutional sulfur（S） in diamond with C2v symmetry is more stable than that with C3vsymmetry, which is different from previous reports in literature. The energy difference of C2vand C3vstructures is qualitatively affected by the supercell size, and the 216-atom supercell could be proposed as the minimum to obtain stable configuration of substitutional S in diamond. Using supercells of up to 512 atoms, the donor level of substitutional S with C2vsymmetry is deep.

关 键 词：SUBSTITUTIONAL SULFUR in DIAMOND STRUCTURAL model MOLECULAR dynamic simulation SUPERCELL size 

分 类 号：O4[理学—物理]