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兰州理工大学 [12]

北京大学 [3]

厦门大学 [2]

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	Influence of transition metals (Sc, Ti, V, Cr, and Mn) doping on magnetism of CdS 期刊论文 Chinese Physics B, 2020, 卷号: 29, 期号: 11 作者: Suo, Zhongqiang; Dai, Jianfeng; Gao, Shanshan; Gao, Haoran 收藏 \| 浏览/下载：9/0 \| 提交时间：2020/12/18 Cadmium sulfide Charge transfer Chromium compounds Ferromagnetic materials Ferromagnetism Functional materials II-VI semiconductors Magnetic moments Magnetic semiconductors Manganese compounds Semiconductor doping Spin fluctuations Transition metals Zinc sulfideAntiferromagnetics Conduction-band minimum Dilute magnetic semiconductors Direct-charge transfers Double exchange interactions Ferromagnetic systems Generalized gradient approximations Wurtzite structure
	Hydrogen storage capacity of alkali metal atoms decorated porous graphene 期刊论文 Wuli Xuebao/Acta Physica Sinica, 2020, 卷号: 69, 期号: 6 作者: Yuan, Li-Hua; Gong, Ji-Jun; Wang, Dao-Bin; Zhang, Cai-Rong; Zhang, Mei-Ling 收藏 \| 浏览/下载：6/0 \| 提交时间：2020/11/14 Adatoms Atoms Desorption Flow of solids Gas adsorption Graphene Lithium Molecular dynamics Molecules Nanopores System stability Temperature Van der Waals forces Ab initio molecular dynamics Ab initio molecular dynamics simulation Charge density difference First principles method Generalized gradient approximations Hydrogen adsorption capacity Hydrogen storage capacities Van Der Waals interactions
	Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation 期刊论文 AIP Advances, 2018, 卷号: 8, 期号: 4 作者: Lu, Xuefeng; Gao, Xu; Ren, Junqiang; Li, Cuixia; Guo, Xin 收藏 \| 浏览/下载：18/0 \| 提交时间：2020/11/14 Electronic structure Energy gap Germanium compounds Microelectronics Silicon nitride Charge difference First-principles simulations Formation energies Generalized gradient approximations Indirect band gap Micro-electronic devices Mulliken populations Perdew-burke-ernzerhof
	Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation 期刊论文 AIP Advances, 2018, 卷号: 8, 期号: 4 作者: Lu, Xuefeng; Gao, Xu; Ren, Junqiang; Li, Cuixia; Guo, Xin 收藏 \| 浏览/下载：9/0 \| 提交时间：2022/02/17 Electronic structure Energy gap Germanium compounds Microelectronics Semiconducting germanium Silicon nitride Charge difference First-principles simulations Formation energies Generalized gradient approximations Indirect band gap Micro-electronic devices Mulliken populations Perdew-burke-ernzerhof
	Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd2SnO4 期刊论文 RSC ADVANCES, 2018, 卷号: 8, 页码: 640-646 作者: Tang, Mei; Shang, JiaXiang; Zhang, Yue 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/12/30 Cadmium compounds Conduction bands Density functional theory Electronic structure Energy gap Optical properties Oxygen Tin compounds Vacancies Vanadium compounds Electron transfer Electronic structure and optical properties Formation energies Generalized gradient approximations Optical calculations Pseudopotential method Short wavelengths Visible light region Oxygen vacancies
	Sc-decorated porous graphene for high-capacity hydrogen storage: First-principles calculations 期刊论文 Materials, 2017, 卷号: 10, 期号: 8 作者: Chen, Yuhong; Wang, Jing; Yuan, Lihua; Zhang, Meiling; Zhang, Cairong 收藏 \| 浏览/下载：4/0 \| 提交时间：2020/11/14 Adsorption Atoms Calculations Density functional theory Graphene Molecules First principles First-principles calculation Generalized gradient approximations Geometrical structure Hydrogen storage capacities Orbital hybridization Porous graphene Storage performance
	Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model 期刊论文 Solid State Communications, 2017, 卷号: 253, 页码: 19-23 作者: Liu, Z. J.; Song, T.; Sun, X. W.; Ma, Q.; Wang, T. 收藏 \| 浏览/下载：0/0 \| 提交时间：2020/11/14 Calculations Density functional theory Expansion Harmonic analysis Iridium compounds Phonons Specific heat Temperature Thermal expansion Time varying systems A. Ir2P Constant pressures First-principles calculation Generalized gradient approximations Harmonic approximation Quasi-harmonic Debye model Thermal expansion coefficients Whole pressure ranges
	First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8 期刊论文 SOLID STATE COMMUNICATIONS, 2016, 卷号: 247, 页码: 58-63 作者: Li, Jinping; Meng, Songhe; Qin, Liyuan; Lu, Hantao 收藏 \| 浏览/下载：146/0 \| 提交时间：2017/01/13 Calculations Ceramic matrix composites Electronic structure Phonons Thermal expansion Calculation results First-principles study Generalized gradient approximations Isotropic negative thermal expansion Material designs Phonon properties Temperature range Thermal expansion coefficients
	The reaction mechanism of chitosan and metal ions: a DFT study 期刊论文 Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics, 2015, 卷号: 36, 期号: [db:dc_citation_issue], 页码: 1417-1421 作者: Xu, Yang; Li, Ming-Jia; Xi, Huan; He, Ya-Ling 收藏 \| 浏览/下载：2/0 \| 提交时间：2019/12/02 Absorption reactions Bond dissociation energies Calculation results First-principles calculation Generalized gradient approximations Geometry optimization Quantum chemistry methods Reaction enthalpies
	Debye temperature, thermal expansion, and heat capacity of TcC up to 100 GPa 期刊论文 Materials Research Bulletin, 2015, 卷号: 61, 页码: 58-63 作者: Song, T.; Ma, Q.; Tian, J.H.; Liu, X.B.; Ouyang, Y.H. 收藏 \| 浏览/下载：3/0 \| 提交时间：2022/02/17 Debye temperature Density functional theory Inorganic compounds Technetium compounds Temperature Thermal expansion Constant-volume heat capacity Density functional theory methods Generalized gradient approximations High pressure Plane wave pseudopotential Pressure and temperature Quasi-harmonic Debye model Thermal expansion coefficients

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