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Shen, Yanqing, Zhou, Zhongxiang (2012) Structural and electronic properties of oxygen vacancy in lead-free KTa1−xNbxO3: Comparative first-principles calculations. Computational Materials Science, 65. 193-196 doi:10.1016/j.commatsci.2012.07.024

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Reference TypeJournal (article/letter/editorial)
TitleStructural and electronic properties of oxygen vacancy in lead-free KTa1−xNbxO3: Comparative first-principles calculations
JournalComputational Materials Science
AuthorsShen, YanqingAuthor
Zhou, ZhongxiangAuthor
Year2012 (December)Volume65
PublisherElsevier BV
DOIdoi:10.1016/j.commatsci.2012.07.024Search in ResearchGate
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Mindat Ref. ID9507313Long-form Identifiermindat:1:5:9507313:0
GUID0
Full ReferenceShen, Yanqing, Zhou, Zhongxiang (2012) Structural and electronic properties of oxygen vacancy in lead-free KTa1−xNbxO3: Comparative first-principles calculations. Computational Materials Science, 65. 193-196 doi:10.1016/j.commatsci.2012.07.024
Plain TextShen, Yanqing, Zhou, Zhongxiang (2012) Structural and electronic properties of oxygen vacancy in lead-free KTa1−xNbxO3: Comparative first-principles calculations. Computational Materials Science, 65. 193-196 doi:10.1016/j.commatsci.2012.07.024
In(n.d.) Computational Materials Science Vol. 65. Elsevier BV

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Shen, Yanqing, Zhou, Zhongxiang, Wang, Wenhan, Jiang, Yongyuan, Hou, Chunfeng (2013) First-principles calculations of electronic and optical properties of lead-free KTa1−xNbxO3 under high pressure. Computational Materials Science, 68. 1-4 doi:10.1016/j.commatsci.2012.10.023
Shen, Yanqing, Zhou, Zhongxiang (2012) Structure and electronic properties of lead-free KTa1−xNbxO3: Accurate Wu–Cohen and screened-exchange study. Computational Materials Science, 65. 100-103 doi:10.1016/j.commatsci.2012.07.019
Shen, Yanqing, Zhou, Zhongxiang (2008) The effect of local ordering on the structure phase transition in disordered KTa1/2Nb1/2O3 from first principles studies. Computational Materials Science, 42 (3). 434-438 doi:10.1016/j.commatsci.2007.08.004
Shen, Yanqing, Wang, Wenhan, Zhou, Zhongxiang, Jiang, Yongyuan, Hou, Chunfeng (2014) The optical properties of lead-free KTa1/2Nb1/2O3:M where M=Li, Na, H, Cu, Zn. Computational Materials Science, 83. 294-297 doi:10.1016/j.commatsci.2013.11.047
Hongguo, Sun, Zhongxiang, Zhou, Chengxun, Yuan, Yanqing, Shen (2011) Properties of KNTN [100] surfaces: A first-principles study. Computational Materials Science, 50 (8). 2354-2358 doi:10.1016/j.commatsci.2011.03.011
Shen, Yanqing, Zhou, Zhongxiang (2008) The effect of B site cations on optical properties of paraelectric KTa1/2Nb1/2O3 crystal. Computational Materials Science, 41 (4). 542-546 doi:10.1016/j.commatsci.2007.05.020
Shen, Yanqing, Zhou, Zhongxiang (2008) Structural, electronic, and optical properties of ferroelectric KTa1/2Nb1/2O3 solid solutions. Journal of Applied Physics, 103 (7). 74113pp. doi:10.1063/1.2902433
Meziani, A., Belkhir, H. (2012) First-principles calculations of structural, elastic and electronic properties of CsCaF3 compound. Computational Materials Science, 61. 67-70 doi:10.1016/j.commatsci.2012.03.054
Shen, Yanqing, Zhou, Zhongxiang, Tian, Hao, Jiang, Yongyuan (2007) The effect of B site cations on the properties of para-electric KTa1/2Nb1/2O3 crystal from first-principles calculations. Physica B: Condensed Matter, 400 (1). 212-217 doi:10.1016/j.physb.2007.07.012
Romero, M., Escamilla, R. (2012) First-principles calculations of structural, elastic and electronic properties of Nb2SnC under pressure. Computational Materials Science, 55. 142-146 doi:10.1016/j.commatsci.2011.11.038
Zhou, Zhaohui, Shi, Jinwen, Guo, Liejin (2016) A comparative study on structural and electronic properties and formation energy of bulk α-Fe2O3 using first-principles calculations with different density functionals. Computational Materials Science, 113. 117-122 doi:10.1016/j.commatsci.2015.11.030
 
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