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The modulation of metal-insulator transition temperature of vanadium dioxide: a density functional theory study
文献类型:期刊论文
作者:Sun, Chao[1]  Yan, Liuming[2]  Yue, Baohua[3]  Liu, Huiting[4]  Gao, Yanfeng[5]  
机构:[1]Coll Sci, Dept Phys, Shanghai 200444, Peoples R China.;Coll Sci, Dept Chem, Shanghai 200444, Peoples R China.;
[2]Coll Sci, Dept Chem, Shanghai 200444, Peoples R China.;
[3]Coll Sci, Dept Chem, Shanghai 200444, Peoples R China.;
[4]Coll Sci, Dept Chem, Shanghai 200444, Peoples R China.;
[5]Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China.;
通讯作者:Yan, Liuming
年:2014
期刊名称:JOURNAL OF MATERIALS CHEMISTRY C影响因子和分区
卷:2
期:43
页码范围:9283-9293
增刊:正刊
学科:材料科学
收录情况:SCI(E)(WOS:000344010700028)  EI(20144300127829)  
所属部门:材料科学与工程学院
语言:外文
ISSN:2050-7526
被引频次:18
人气指数:95
浏览次数:95
基金:Chinese National Science Foundation [21073118, 21376147]; Innovation Program of Shanghai Municipal Education Commission [13ZZ078]; 085 Knowledge Innovation Program
摘要:
The modulation of metal-insulator transition (MIT) temperature and phase stability of thermochromic materials based on all the transition metal doped VO2 were systematically studied using density functional theory (DFT) calculations. The free energies, formation enthalpies, and Fermi energies of transition metal doped VO2 were evaluated from DFT calculations; the cell volumes and bulk moduli were obtained by fitting the free energies to the Birch-Murnaghan equation of states; and the decompositi ...More
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