研究领域
Welcome to the Electronic Structure Calculations (ESC) Group. We study the physics and chemistry of materials using first-principles and atomistic computational methods coupled with high-performance computing technology. Our main tools are density functional theory (DFT) and molecular dynamics (MD), as well as machine learning (ML) and high-thoughput computing (HTC) methods.
We are using first-princeple eletronic structure calculation to investigate magnetic, electronic, thermodynamic, and spectroscopic properties of electronic materials and sensor devices, furthermore, computationally design innovative electronic device and technologies broadly spanning materials and molecules in solids, surface and interfaces. We focus on the advance matertial for spintronic, energy applications, heterogeneous catalysis or novel architectures: (i) searching the novel materials for prospective technological applications. (ii) simulations of novel materials and the devices. (iii) understanding the related physics and chemistry, especially the elctronic correlation in these materials.
Our research group always focused on understanding the mechanism of novel quantum phenomenon, and reactions of surface physics and chemistry, which is used to predict emerging spintronics or green chemistry, for developing advanced functional devices and sustainable energy technologies, including following fields：
1. Emerging quantum materials：the understanding of quantum materials, the play of different degree.
2. Surface and interface: nanoscale material on surface and interface, simulation of catalysis.
3. Machine learning and code development：application of Machine learning in physics and chemistry.
近期论文
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W. H. Xie, Y. Q. Xu, B. G. Liu and D. G. Pettifor, Physical Review Letters91, 037204 (2003), Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides.
W. H. Xie and B. G. Liu, Journal of Physics-condensed Matter15, 5085 (2003), Half-metallic ferromagnetism in vanadium chalcogenides.
W. H. Xie, Y. Q. Xu, B. G. Liu and D. G. Pettifor, Physical Review B68,134407 (2003), Half-metallic ferromagnetism in transition metal pnictides and chalcogenides with wurtzite structure.
W. H. Xie, B. G. Liu, Journal of Applied Physics96, 3559 (2004), Half-metallic ferromagnetism in ternary transition-metal compounds based on ZnTe and CdTe semiconductors.
Y. H. Zhao, W. H. Xie, L. F. Zhu, B. G. Liu,Journal of Physics-condensed Matter18, 10259 (2006),Half-metallic ferromagnets based on the rock-salt IV-VI semiconductor GeTe.
W. H. Xie, O. Jepsen, O. K. Andersen, Y. L. Chen and Z-X Shen, Physical Review Letters98，047001 (2007),Insights from ARPES for an undoped, four-layered, two-gap high-Tcsuperconductor.
J. S. Kim, W. H. Xie, R. K. Kremer, O. Jepsen and A. Simon, Physical Review B, 76, 014516 (2007), Strong electron-phonon coupling in the rare-earth carbide superconductor La2C3. (Online Link; Citation：2)
O. P. Sushkov, W. H. Xie, O. Jepsen, O. K. Andersen, G. A. Sawatzky,Physical Review B77, 035124 (2008), Anisotropies in insulating La2-xSrxCuO4: angular resolved photoemission and optical absorption.
W. H. Xie, Mingli Bao, Zhenjie Zhao, Bang-Gui Liu, Physical Review B79, 115128 (2009),First-principles investigation of effect of pressure on BaFe2As2.
Fu Zheng, Xuan Wang, Xu Li, Jianmin Bai, Dan Wei, Xiaoxi Liu, Wenhui Xie, and Fulin We, J. Appl. Phys.109, 07B509 (2011), High Frequency Characteristics of FeCoAlO Thin Films Combined the Effects of Stress and Magnetic Field
Min Zhu, Yong Lin, Edward W. C. Lo, Qiong Wang, Zhengjie Zhao, and Wenhui Xie, Appl. Phys. Lett.100, 062406 (2012), Electronic and magnetic properties of La2NiMnO6 and La2CoMnO6 with cationic ordering
Xiaofeng Wang, Sumei Huang and Wenhui Xie, J. Appl. Phys.112, 023701 (2012) Crystal structure and electronic structure of quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$ for solar cell absorber
Juan Huang, Wenhui Xie and Xiaohong Li,Journal of Magnetism and Magnetic Materials, 364, 1 (2014)The stability, magnetism and electronic structure of Fe15TMN2 and Fe14TM2N2 (TM=Cr, Mn, Co, and Ni)
H. J. Mao, Y. F. Wei, Hong, Gui, Z. J. Zhao and W. H. Xie, J. Appl. Phys. 115, 213910 (2014) First-principle investigations of K2NiF4-type double perovskite oxides La4B′B″O8 (B′B″?=?Fe, Co, Ni)
Wei, Yingfen; Gui, Hong; Li, Xin; Zhao, Zhenjie; Zhao, Yong-Hong; Xie, Wenhui; JOURNAL OF PHYSICS-CONDENSED MATTER 27 206001 (2015) The effect of hydrogen ordering on the electronic and magnetic properties of the strontium vanadium oxyhydride
Gui, Hong; Li, Xin; Lv Wenxing; Zhao, Zhenjie; Xie, Wenhui; JOURNAL OF ELECTRONIC MATERIALS 45, 4843-4846 (2015) Structural and Electronic Properties of Sr2CoO2Cl2
Gui, Hong; Wei, Yinfen, Mao Hejie, Li, Xin; Zhao, Zhenjie; Xie, Wenhui; EPL 110, 37006 (2015) Magnetic and optical anisotropy in the infinite-chains iron oxide Sr2FeO3: A first-principle investigation
Gui, Hong; Li, Xin; Zhao, Zhenjie; Xie, Wenhui;JOURNAL OF PHYSICS D-APPLIED PHYSICS 49, 055303（2016）Pressure-induced structural and magnetic transitions in the infinite-chains iron oxide Sr2FeO3: a first-principle investigation
Han, Y; Li, X; Lv, WX; Xie, WH; Zhao, Q; Zhao, ZJ; JOURNAL OF ALLOYS AND COMPOUNDS 678, 494-498 (2016) Magnetoimpedance effect of FINEMET ribbons coated with Fe20Ni80 permalloy film
Wang, Ze-Lian; Xie, Wen-Hui; Zhao, Yong-Hong; FRONTIERS OF PHYSICS 12 127103 (2017) Tunable band structure and effective mass of disordered chalcopyrite
Wang, Busheng; Lu, Qing; Ge, Yanfeng; Zhang, Kaicheng; Xie, Wenhui; Liu, Wu-Ming; Liu, Yong; Physical Review B, 96 134116 (2017) Magnetic diversity in stable and metastable structures of CrAs
Pan, Huiyan; Li, Junrui; Lu, Jiqing; Wang, Guimei; Xie, Wenhui; Wu, Peng; Li, Xiaohong; JOURNAL OF CATALYSIS 354, 24-36 (2017) Selective hydrogenation of cinnamaldehyde with PtFex/Al2O3@SBA-15 catalyst: Enhancement in activity and selectivity to unsaturated alcohol by Pt-FeOx and Pt-Al2O3@SBA-15 interaction
Pan, H. L; Li, X; Zhang, Q; Wang, JT; Xie, WH; Zhao, ZJ; JOURNAL OF PHYSICS D-APPLIED PHYSICS 50 305002 (2017) Dipole-dipole interaction in electronic article surveillance system
Guo, Lingxia; Shi, Yuchen; Liu, Xiangfei; Han, Zhitao; Zhao, Zhenjie; Chen, Yong; Xie, Wenhui; Li, Xin; BIOSENSORS & BIOELECTRONICS 99, 368 (2018) Enhanced fluorescence detection of proteins using ZnO nanowires integrated inside microfluidic chips
Xie, WJ; Zhou, JP; Huang, SM; Ou-Yang, W; Xie, WH; Sun, Z; Chen, XH；ORGANIC ELECTRONICS，VOL.59, IS., P.272-278 (2018) Plasmon-enhanced perovskite solar cells using ultra-thin LiF spacer isolating AgAl and Au composite nanoparticles from metal electrode
Yu Li, Qianqian Wang, Wenhui Xie and Yifeng Yang, Physical Review B, 100, 085132 (2019) Nearly degenerate p(x) + ip(y) and dx2-y2 pairing symmetry in the heavy fermion superconductor YbRh2Si2
Hu, Xiao; Zhang, Yaqiong; Fan, Shuaiyu; Li, Xin; Zhao, Zhenjie; He, Chao; Zhao, Yonghong; Liu, Yong; Xie, Wenhui; Journal of Physics-condensed Matter, 32 205901 (2020) Searching high spin polarization ferromagnet in Heusler alloy via machine learning
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