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First-principles study of cadmium vacancy in CdWO4 crystal
Abstract The structural relaxation, electronic structures and optical properties of CdWO 4 crystal containing cadmium vacancy (CWO: V Cd ) are studied by the CASTEP code. The cadmium vacancy ( V Cd )Expand
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Study on Mn-doped SrTiO3 with first principle calculation
Abstract The defect formation energies and electronic structures of Mn doped strontium titanate have been studied using CRYSTAL-09 code. The defect formation energies for Mn Sr and Mn Ti, underExpand
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Synthesis, structure and character of three new Strandberg type molybdophenylphosphonates
Abstract Three Strandberg type molybdophenylphosphonate complexes with the formular {[Cu(2,2′-bpy)2]2[(C6H5P)2Mo5O21]}·H2O (1), [Ni(2,2′-bpy)3]2[(C6H5P)2Mo5O21]·2H2O (2) andExpand
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Theoretical study on the electronic structures and optical properties of YAlO3 crystal with interstitial oxygen atom
Abstract The electronic structures and absorption spectra for Y AlO 3 (YAP) crystal with and without interstitial atom ( O i ) are studied using the CASTEP code with lattice structure optimized. TheExpand
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First-principles study on electronic states of SrWO4 crystals containing F-type color centers
Abstract The electronic structures of the SrWO4 crystals containing F-type color centers are studied within the framework of the fully relativistic self-consistent Dirac–Slater theory using aExpand
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Study of the electronic structures of CaMoO4 crystal related to oxygen vacancy
The electronic structure of CaMoO4 crystal containing oxygen vacancy with the optimized lattice structure is studied within the framework of the fully relativistic self-consistent Dirac–SlaterExpand
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All angle negative refraction with the effective phase index of -1
We theoretically studied a left-hand structure based on a two-dimensional (2D) photonic crystal (PC) with a negative refractive index. The propagation of electromagnetic waves in the proposed PCExpand
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Thermodynamics of native defects in In2O3 crystals using a first-principles method
The stability of the intrinsic point defects in bixbyite In2O3, including oxygen vacancies, oxygen interstitials, indium vacancies and indium interstitials, under a range of temperatures, oxygenExpand
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Computer study of intrinsic defects in CaWO4
Abstract A computer simulation has been performed to study the intrinsic defects in CaWO4. The inter-atomic interaction potentials are empirically fitted to the known crystal properties. The resultsExpand
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First-principles study on electronic structures and color centers in BaWO4 crystal with barium vacancy
Abstract The electronic structures and absorption spectra for the perfect BaWO4 (BWO) crystal and the BWO crystal containing barium vacancy ( V Ba 2 - ) have been studied by using density functionalExpand
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