Haiyan Xiao

发表

First Principles Based Multiparadigm Modeling of Electronic Structures and Dynamics

Haiyan Xiao, 2015 .

Threshold displacement energy in GaN: Ab initio molecular dynamics study

William J. Weber, W. J. Weber, Fei Gao, 2009 .

Engineering Schottky-to-Ohmic contact transition for 2D metal–semiconductor junctions

Yang Zhao, Haiyan Xiao, L. Qiao, 2021 .

High-Dose Electron Radiation and Unexpected Room-Temperature Self-Healing of Epitaxial SiC Schottky Barrier Diodes

X. Zu, Hongbin Zhao, S. Peng, 2019, Nanomaterials.

Ab initio molecular dynamics simulation of the effect of impurities on laser-induced damage of fused silica

X. Zu, Li Li, J. Nie, 2018, Physica B: Condensed Matter.

An AIMD+U simulation of low-energy displacement events in UO2

X. Zu, Haibin Zhang, Haiyan Xiao, 2020 .

Dimensionality Controlled Octahedral Symmetry-Mismatch and Functionalities in Epitaxial LaCoO₃/SrTiO₃ Heterostructures.

David J. Singh, Jae Hyuck Jang, R. Vasudevan, 2015, Nano letters.

An abnormal incorporation behavior of Th in Gd 2 Zr 2 O 7 : A first‐principles study

X. Zu, Haibin Zhang, Haiyan Xiao, 2020, Journal of the American Ceramic Society.

A DFT + U study of cerium solubility in La2Zr2O7

W. J. Weber, X. Zu, W. Weber, 2012 .

Impact of point defects on electronic structure in Y2Ti2O7

W. J. Weber, W. Weber, Haiyan Xiao, 2012 .

First-principles calculation of structural and energetic properties for A_2Ti_2O_7 (A = Lu, Er, Y, Gd, Sm, Nd, La)

X. Zu, W. Weber, Zuoxiang Zhang, 2009 .

First-principles study of energetic and electronic properties of A2Ti2O7 (A=Sm, Gd, Er) pyrochlore

X. Zu, W. Weber, Haiyan Xiao, 2008 .

First-principles calculation of defect formation energies and electronic properties in stannate pyrochlores

X. Zu, Haiyan Xiao, Z. J. Chen, 2008 .

First-principles study of electronic properties of La2Hf2O7 and Gd2Hf2O7

Fei Gao, X. Zu, R. Ewing, 2007 .

The impact of crystal symmetry on the electronic structure and functional properties of complex lanthanum chromium oxides

W. J. Weber, I. Ivanov, W. Weber, 2013 .

The thermal and electrical transport properties of layered LaCuOSe under high pressure

X. Zu, Haiyan Xiao, L. Qiao, 2020 .

A comparative study of the structural and optical properties of Si-doped GaAs under different ion irradiation

X. Zu, X. Xiang, Sean Li, 2020 .

Structural and Electronic Properties of Sulfur-Passivated InAs(001) (2×6) Surface

Haiyan Xiao, Zhi-cheng Guo, Bolin Li, 2011 .

Electronic and magnetic properties of C-doped α-Al2O3 by DFT calculations

X. Zu, X. Xiang, J. Nie, 2015 .

Ag out-surface diffusion in crystalline SiC with an effective SiO2 diffusion barrier

W. J. Weber, L. Snead, W. Weber, 2015 .

Structural and electronic properties of 0.5 ML sulfur adsorbed on the GaP(001) surface

X. Zu, Haiyan Xiao, Z. Wang, 2011 .

Structural phase transitions in high-pressure wurtzite to rocksalt phase in GaN and SiC

X. Zu, W. Weber, L. Wang, 2008 .

First-principles calculations of pressure-induced phase transformation in AlN and GaN

X. Zu, Xiaodong Jiang, W. Weber, 2010 .

Electronic structure and band alignment at an epitaxial spinel/perovskite heterojunction.

W. Li, X. Liang, W. Weber, 2014, ACS applied materials & interfaces.

Nature of the band gap and origin of the electro-/photo-activity of Co3O4

W. J. Weber, I. Ivanov, W. Weber, 2013 .

Dynamic recovery in silicate-apatite structures under irradiation and implications for long-term immobilization of actinides

W. J. Weber, W. Weber, Haiyan Xiao, 2012 .

Enhanced electronic conductivity by controlled self-doping in pyrochlores.

W. Weber, Haiyan Xiao, Yanwen Zhang, 2012, Physical chemistry chemical physics : PCCP.

Superior Hydrogen Sorption Kinetics of Ti0.20Zr0.20Hf0.20Nb0.40 High-Entropy Alloy

X. Zu, X. Xiang, Sean Li, 2021, Metals.

Boosting Thermoelectric Performance of 2D Transition-Metal Dichalcogenides by Complex Cluster Substitution: The Role of Octahedral Au6 Clusters

Z. Yin, X. Zu, Dawei Tang, 2021, ACS Applied Energy Materials.

A first-principles study of hydrogen storage of high entropy alloy TiZrVMoNb

X. Zu, Haiyan Xiao, Huahai Shen, 2021, International Journal of Hydrogen Energy.

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

X. Zu, Haiyan Xiao, Guangai Sun, 2019, Nanomaterials.

Density functional theory studies on the structures and vibrational spectra of 3,6-dichlorocarbazole and 3,6-dibromocarbazole.

Ying Xue, D. Xie, Haiyan Xiao, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Preliminary assessment of high-entropy alloys for tritium storage

X. Zu, Gang Huang, Xiaosong Zhou, 2021, Tungsten.

A Novel TiZrHfMoNb High-Entropy Alloy for Solar Thermal Energy Storage

X. Zu, Yiwu Mao, Xiaosong Zhou, 2019, Nanomaterials.

A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface

X. Zu, Haiyan Xiao, Guangai Sun, 2021, Metals.

A Density Functional Theory Study of the Hydrogen Absorption in High Entropy Alloy TiZrHfMoNb.

X. Zu, Haiyan Xiao, H. Gong, 2020, Inorganic chemistry.

Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations

X. Zu, Sean Li, Haiyan Xiao, 2021, npj Computational Materials.

Layered LaCuOSe : A Promising Anisotropic Thermoelectric Material

X. Zu, Haiyan Xiao, L. Qiao, 2020 .

Improved thermoelectric performance of bilayer Bi2O2Se by the band convergence approach

X. Zu, Haibin Zhang, Haiyan Xiao, 2019, Journal of Materials Chemistry C.

Optimizing the thermoelectric transport properties of Bi2O2Se monolayer via biaxial strain.

X. Zu, Haiyan Xiao, L. Qiao, 2019, Physical chemistry chemical physics : PCCP.

A DFT+U study of Pu immobilization in Gd2Zr2O7

X. Zu, Haiyan Xiao, M. Jiang, 2015 .

Thermodynamic properties of CexTh1−xO2 solid solution from first-principles calculations

W. J. Weber, W. Weber, Haiyan Xiao, 2013 .

First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd2Zr2O7

X. Zu, Haibin Zhang, Haiyan Xiao, 2019, Nanomaterials.

A DFT+U study on the thermodynamic properties of defective Gd2Zr2O7 pyrochlore

X. Zu, Haibin Zhang, Haiyan Xiao, 2020 .

Thermal and mechanical stability, electronic structure and energetic properties of Pu-containing pyrochlores: La2-yPuyZr2O7 and La2Zr2-yPuyO7 (0 ≤ y ≤ 2)

X. Zu, Haiyan Xiao, M. Jiang, 2015 .

Ab initio molecular dynamics simulations of ion–solid interactions in Gd2Zr2O7 and Gd2Ti2O7

W. J. Weber, X. Zu, W. Weber, 2013 .

A DFT study of mechanical properties, thermal conductivity and electronic structures of Th-doped Gd2Zr2O7

X. Zu, Sean Li, Haiyan Xiao, 2016 .

Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores

W. J. Weber, X. Zu, W. Weber, 2015 .

Study of cerium solubility in Gd2Zr2O7 by DFT + U calculations

X. Zu, W. Weber, Xiangjian Wang, 2011 .

A Comparative Study of Electron Radiation Responses of Pu2Zr2O7 and La2Zr2O7: An ab initio Molecular Dynamics Study

X. Zu, Haiyan Xiao, Zijiang Liu, 2021, Materials.

Synthesis and bader analyzed cobalt-phthalocyanine modified solar UV-blind β-Ga2O3 quadrilateral nanorods photocatalysts for wide-visible-light driven H2 evolution

X. Zu, Sharafat Ali, J. Yi, 2022, Applied Catalysis B: Environmental.

Ab initio molecular dynamics simulations of low-energy recoil events in ThO2, CeO2, and ZrO2

W. J. Weber, W. Weber, Haiyan Xiao, 2012 .

Trapping and diffusion of fission products in ThO2 and CeO2

Haiyan Xiao, Yanwen Zhang, W. J. Weber, 2011 .

First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(1 1 1)2 × 2 surface

X. Zu, Haiyan Xiao, L. Xu, 2006 .

Density functional study of the adsorption of Na and K on Rh(1 1 1)

D. Xie, Haiyan Xiao, 2004 .

A Theoretical Simulation of the Radiation Responses of Si, Ge, and Si/Ge Superlattice to Low-Energy Irradiation

X. Zu, Haiyan Xiao, L. Qiao, 2018, Nanoscale Research Letters.

Promoting the Oxygen Evolution Activity of Perovskite Nickelates through Phase Engineering.

X. Zu, K. H. Zhang, S. Xi, 2021, ACS applied materials & interfaces.

Stability and migration of charged oxygen interstitials in ThO2 and CeO2

W. J. Weber, Haiyan Xiao, Yanwen Zhang, 2013 .

First-principles study of the stability and migration of Xe and Cs in U3Si

X. Zu, Haiyan Xiao, Qisen Ren, 2022, Journal of physics. Condensed matter : an Institute of Physics journal.

Stability of superconducting Nd0.8Sr0.2NiO2 thin films

Huiqian Luo, P. Yu, Haiyan Xiao, 2022, Science China Physics, Mechanics & Astronomy.

A DFT investigation of the adsorption of methyl on Rh(1 1 1)

Daiqian Xie, D. Xie, Haiyan Xiao, 2004 .

Nonlinear luminescence response of CaF2:Eu and YAlO3:Ce to single-ion excitation

W. J. Weber, X. Xiang, Peng Liu, 2014 .

Defect formation and its effect on the thermodynamic properties of Pu 2 Zr 2 O 7 pyrochlore: a first‐principles study

X. Zu, Haibin Zhang, Haiyan Xiao, 2020 .

Electronic and nanostructure engineering of bifunctional MoS2 towards exceptional visible-light photocatalytic CO2 reduction and pollutant degradation.

X. Zu, X. Xiang, M. Umar Farooq, 2020, Journal of hazardous materials.

The effect of hydrogen on the mechanical properties of high entropy alloy TiZrHfMoNb: First-principles investigation

X. Zu, Haiyan Xiao, Huahai Shen, 2021 .

Ab initio investigation of phase stability of Y2Ti2O7 and Y2Zr2O7 under high pressure

W. J. Weber, Haiyan Xiao, F. Gao, 2009 .

Effects of temperature and energy on the radiation response of GaAs/AlAs and GaAs/AlGaAs superlattices

C. V. Singh, X. Zu, Haiyan Xiao, 2020 .

Structural Features and Photoelectric Properties of Si-Doped GaAs under Gamma Irradiation

X. Zu, X. Xiang, Xiang Ding, 2020, Nanomaterials.

Ab initio molecular dynamics simulation of the radiation damage effects of GaAs/AlGaAs superlattice

X. Zu, Haiyan Xiao, L. Qiao, 2019, Journal of Nuclear Materials.

First-Principles Study of Point Defects in GaAs/AlAs Superlattice: the Phase Stability and the Effects on the Band Structure and Carrier Mobility

X. Zu, Haiyan Xiao, L. Qiao, 2018, Nanoscale Research Letters.

Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

W. J. Weber, K. Jin, Haiyan Xiao, 2014 .

Theoretical Combined Experimental Study of Unique He Behaviors in High-Entropy Alloys.

X. Zu, Haiyan Xiao, Guangai Sun, 2021, Inorganic Chemistry.

Near-surface and bulk behavior of Ag in SiC

L. Snead, V. Shutthanandan, Haiyan Xiao, 2012 .

Approaching Charge Separation Efficiency to Unity without Charge Recombination.

X. Zu, C. Yam, Sean Li, 2021, Physical review letters.

Investigation of oxygen point defects in cubic ZrO 2 by density functional theory

Bin Liu, Haiyan Xiao, Yanwen Zhang, 2014 .

Ab initio study of defect properties in YPO4

Xin Sun, M. Khaleel, Shenyang Hu, 2012 .

Orbital controlled band gap engineering of tetragonal BiFeO3 for optoelectronic applications

David J. Singh, X. Zu, Sean Li, 2018 .

Composition dependent intrinsic defect structures in SrTiO₃.

Bin Liu, V. Cooper, Haiyan Xiao, 2014, Physical chemistry chemical physics : PCCP.

Ab initio calculations of structural and energetic properties of defects in gallium nitride

X. Zu, Haiyan Xiao, F. Gao, 2008 .

Ab initio molecular dynamics simulations of low energy recoil events in ceramics

Haiyan Xiao, F. Gao, W. J. Weber, 2011 .

Formation and properties of defects and small vacancy clusters in SiC: Ab initio calculations

X. Zu, Haiyan Xiao, F. Gao, 2009 .

Composition dependent intrinsic defect structures in SrTiO 3

B. Liu, V. Cooper, Haiyan Xiao, 2014 .

A review of the properties, synthesis and applications of lanthanum copper oxychalcogenides

X. Zu, Haiyan Xiao, L. Qiao, 2022, Journal of Physics D: Applied Physics.