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Huang Sheng-Xing, Chen Jian, Wang Wen-Fei, Wang Xu-Dong, Yao Man. First principle calculation of thermoelectric transport performances of new dual transition metal MXene. Acta Physica Sinica,
2024, 73(14): 146301.
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Zhang Jiang-Lin, Wang Zhong-Min, Wang Dian-Hui, Hu Chao-Hao, Wang Feng, Gan Wei-Jiang, Lin Zhen-Kun. First principles study of V/Pd interface interactions and their hydrogen absorption properties. Acta Physica Sinica,
2023, 72(16): 168801.
doi: 10.7498/aps.72.20230132
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Mo Qiu-Yan, Zhang Song, Jing Tao, Zhang Hong-Yun, Li Xian-Xu, Wu Jia-Yin. First-principles study of surface modification of CuSe. Acta Physica Sinica,
2023, 72(12): 127301.
doi: 10.7498/aps.72.20230093
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Hou Lu, Tong Xin, Ouyang Gang. First-principles study of atomic bond nature of one-dimensional carbyne chain under different strains. Acta Physica Sinica,
2020, 69(24): 246802.
doi: 10.7498/aps.69.20201231
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Wang Xiao-Ka, Tang Fu-Ling, Xue Hong-Tao, Si Feng-Juan, Qi Rong-Fei, Liu Jing-Bo. First-principles study of H, Cl and F passivation for Cu2ZnSnS4(112) surface states. Acta Physica Sinica,
2018, 67(16): 166401.
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Yang Liang, Wang Cai-Zhuang, Lin Shi-Wei, Cao Yang. First-principles investigation of oxygen diffusion mechanism in -titanium crystals. Acta Physica Sinica,
2017, 66(11): 116601.
doi: 10.7498/aps.66.116601
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Liu Kun, Wang Fu-He, Shang Jia-Xiang. First-principles study on the adsorption of oxygen at NiTi (110) surface. Acta Physica Sinica,
2017, 66(21): 216801.
doi: 10.7498/aps.66.216801
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Liu Feng-Bin, Chen Wen-Bin, Cui Yan, Qu Min, Cao Lei-Gang, Yang Yue. A first principles study on the active adsorbates on the hydrogenated diamond surface. Acta Physica Sinica,
2016, 65(23): 236802.
doi: 10.7498/aps.65.236802
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Huang Yan-Ping, Yuan Jian-Mei, Guo Gang, Mao Yu-Liang. First-principles study on saturated adsorption of alkali metal atoms on silicene. Acta Physica Sinica,
2015, 64(1): 013101.
doi: 10.7498/aps.64.013101
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Yang Biao, Wang Li-Ge, Yi Yong, Wang En-Ze, Peng Li-Xia. First-principles calculations of the diffusion behaviors of C, N and O atoms in V metal. Acta Physica Sinica,
2015, 64(2): 026602.
doi: 10.7498/aps.64.026602
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Hu Jie-Qiong, Xie Ming, Zhang Ji-Ming, Liu Man-Men, Yang You-Cai, Chen Yong-Tai. First principles study of Au-Sn intermetallic compounds. Acta Physica Sinica,
2013, 62(24): 247102.
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Zhang Yang, Huang Yan, Chen Xiao-Shuang, Lu Wei. The study of oxygen and sulfur adsorption on the InSb (110) surface, using first-principle energy calculations. Acta Physica Sinica,
2013, 62(20): 206102.
doi: 10.7498/aps.62.206102
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Li Guo-Qi, Zhang Xiao-Chao, Ding Guang-Yue, Fan Cai-Mei, Liang Zhen-Hai, Han Pei-De. Study on the atomic and electronic structures of BiOCl{001} surface using first principles. Acta Physica Sinica,
2013, 62(12): 127301.
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Liang Pei, Liu Yang, Wang Le, Wu Ke, Dong Qian-Min, Li Xiao-Yan. Investigation of the doping failure induced by DB in the SiNWs using first principles method. Acta Physica Sinica,
2012, 61(15): 153102.
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Fang Cai-Hong, Shang Jia-Xiang, Liu Zeng-Hui. Oxygen adsorption on Nb(110) surface by first-principles calculation. Acta Physica Sinica,
2012, 61(4): 047101.
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Fang Li-Min. First principles study of interactions between Au and N atoms on SrTiO3(001) surface. Acta Physica Sinica,
2011, 60(5): 056801.
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Cao Yi-Jie, Ren Bao-Xing, Chen Yu-Hong. First-principles study on the catalytic role of Ti in the hydrogenation of Al(110) surfaces. Acta Physica Sinica,
2010, 59(11): 8015-8020.
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Li Qi, Fan Guang-Han, Xiong Wei-Ping, Zhang Yong. First-principles calculations of ZnO polar surfaces and N adsorption mechanism. Acta Physica Sinica,
2010, 59(6): 4170-4177.
doi: 10.7498/aps.59.4170
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Yang Chong, Yang Chun. First-principles study of atomic and electronic structures of the silicon oxide clusters on Si(001) surfaces. Acta Physica Sinica,
2009, 58(8): 5362-5369.
doi: 10.7498/aps.58.5362
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Ni Jian-Gang, Liu Nuo, Yang Guo-Lai, Zhang Xi. First-principle study on electronic structure of BaTiO3 (001) surfaces. Acta Physica Sinica,
2008, 57(7): 4434-4440.
doi: 10.7498/aps.57.4434
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