SUPERCELL

作品数：61被引量：70H指数：4
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相关领域：经济管理理学更多>>
相关作者：薛强王楠邓军蓉张树培高超更多>>
相关机构：对外经济贸易大学长江大学山东大学南京农业大学更多>>
相关期刊：《Science China Earth Sciences》《文化与传播》《东西南北》《Communications in Theoretical Physics》更多>>
相关基金：国家自然科学基金国家重点基础研究发展计划重庆市自然科学基金博士科研启动基金更多>>
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Structural model of substitutional sulfur in diamond
《Chinese Physics B》2019年第8期376-381,共6页Hongyu Yu Nan Gao Hongdong Li Xuri Huang Defang Duan Kuo Bao Mingfeng Zhu Bingbing Liu Tian Cui 
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)
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 literatur...
关键词：SUBSTITUTIONAL SULFUR in DIAMOND STRUCTURAL model MOLECULAR dynamic simulation SUPERCELL size 
First-principles research on influence of C dopants on magnetic and electric properties of rocksalt MgS被引量：1
《Chinese Physics B》2010年第8期510-516,共7页刘俊 陈立 董健 李丽 董会宁 郑瑞伦 
Project supported by the Chongqing Natural Science Foundation,China(Grant Nos.CSTC2007BB4391,CSTC2007BB2448 and CSTC2008BB4083);the Chongqing Science and Technology Foundation,China(Grant Nos.KJ060515 and KJ080518);the Doctoral Foundation of Chongqing University of Posts and Telecommunications(Grant No.A2008-63)
The 2×2× 1 rocksalt C-doped MgS supercells are optimized and their magnetic and electric properties, including the half-metallicity, the conductivity and the supercell magnetic moments, are calculated or analysed by...
关键词：HALF-METALLICITY electric and magnetic properties supercell magnetic moments 
Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations
《Chinese Physics B》2010年第3期439-444,共6页刘俊 陈立 刘宇 董会宁 郑瑞伦 
Project supported by Chongqing Natural Science Foundation (Grant Nos. CSTC2007BB4391,CSTC2007BB2448,CSTC2007BB4385 and CSTC2008BB4083);Chongqing Science and Technology Foundation (Grant Nos. kj060515 andkj080518)
s The geometrical structures of Cd0.75TM0.25Se （TM = Ti, V, Cr and Mn） are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generaliz...
关键词：HALF-METALLICITY electric and magnetic properties supercell magnetic moments 
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