Pressure-Driven Structural Phase Transitions and Superconductivity of Ternary Hydride MgVH6 von Zheng, Jiang, Sun, Weiguo, Dou, Xilong, Mao, Ai-Jie, Lu, Cheng

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Pressure-induced reconstructive phase transitions, polarization with metallicity, and enhanced hardness in antiperovskite MgCNi3 von Cui, Yingqi, Cheng, Hao, Tian, Hao, Li, Chenggang, Tang, Yanan, Ai-Jie Mao, Xiao-Yu, Kuang

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Prediction of a novel magnetoelectric switching mechanism in multiferroics von Yang, Yurong, Iñiguez, Jorge, Mao, Ai-Jie, Bellaiche, L

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Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn) von Xiao-Rong, Cheng, Xiao-Yu, Kuang, Cheng, Hao, Tian, Hao, Si-Min, Yang, Yu, Miao, Xi-Long Dou, Ai-Jie Mao

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Semiconductor-to-metal reconstructive phase transition and superconductivity of anti-perovskite Ca3PN under hydrostatic pressure von Cheng, Hao, Ai-Jie Mao, Si-Min, Yang, Tian, Hao, Si-Yu, Jin, Yu, Miao, Xiao-Yu, Kuang

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Large polarization and dielectric response in epitaxial SrZrO3 films von Tian, Hao, Mao, Ai-Jie, Zhao, Hong Jian, Cui, Yingqi, Li, Hui, Kuang, Xiao-Yu

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Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study von Cheng, Lu, Xiao-Yu, Kuang, Zhi-Wen, Lu, Ai-Jie, Mao, Yan-Ming, Ma

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Roles of charge state and interatomic distance in the magnetic properties of C-doped MgO von Kuang, Fang-Guang, Kuang, Xiao-Yu, Kang, Shu-Ying, Wang, Zhen-Hua, Mao, Ai-Jie

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Creating multiferroics with large tunable electrical polarization from paraelectric rare-earth orthoferrites von Zhao, Hong Jian, Yang, Yurong, Ren, Wei, Mao, Ai-Jie, Chen, Xiang Ming, Bellaiche, Laurent

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Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite von Cheng, Hao, Mao, Ai-Jie, Cheng, Xiao-Rong, Tian, Hao, Dou, Xi-Long, Yang, Si-Min, Kuang, Xiao-Yu

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Comparing hydrostatic-pressure- and epitaxial-strain-induced phase transitions in multiferroic PbNiO3 from first principles von Tian, Hao, Kuang, Xiao-Yu, Mao, Ai-Jie, Zhao, Hong-Jian, Li, Hui, Kuang, Fang-Guang

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Structural phases arising from reconstructive and isostructural transitions in high-melting-point oxides under hydrostatic pressure: A first-principles study von Tian, Hao, Kuang, Xiao-Yu, Mao, Ai-Jie, Yang, Yurong, Xu, Changsong, Sayedaghaee, S. Omid, Bellaiche, L.

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Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ ( M =Al, Ga) systems von LI, Ju-Fen, KUANG, Xiao-Yu, MAO, Ai-Jie

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Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M = Al and Si, n = 1–9) clusters: comparison with pure gold clusters... von Li, Yan-Fang, Mao, Ai-Jie, Li, Yang, Kuang, Xiao-Yu

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Novel type of ferroelectricity in brownmillerite structures: A first-principles study von Tian, Hao, Kuang, Xiao-Yu, Mao, Ai-Jie, Yang, Yurong, Xiang, Hongjun, Xu, Changsong, Sayedaghaee, S. Omid, Íñiguez, Jorge, Bellaiche, L.

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Magneto-elastic effects and thermodynamic properties of ferromagnetic hcp Co von Kuang, Fang-Guang, Kuang, Xiao-Yu, Kang, Shu-Ying, Mao, Ai-Jie

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A first principle study of pressure-induced effects on phase transitions, band structures and elasticity of zinc oxide von Kuang, Fang-Guang, Kuang, Xiao-Yu, Kang, Shu-Ying, Zhong, Ming-Min, Mao, Ai-Jie

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Pressure-induced structural transition and thermodynamic properties of NbN and effect of metallic bonding on its hardness von Wang, Zhen-Hua, Kuang, Xiao-Yu, Huang, Xiao-Fen, Lu, Peng, Mao, Ai-Jie

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Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness von Wang, Zhen-Hua, Kuang, Xiao-Yu, Zhong, Ming-Min, Lu, Peng, Mao, Ai-Jie, Huang, Xiao-Fen

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A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au n (n = 1-9) clusters: comparison with pure gold clusters von Li, Yan-Fang, Kuang, Xiao-Yu, Mao, Ai-Jie, Li, Yang, Zhao, Ya-Ru

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