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期刊论文 [14]

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	Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study 期刊论文 Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753 作者: Li, Yamin 收藏 \| 浏览/下载：19/0 \| 提交时间：2020/12/18 Atoms Charge transfer Chemical bonds Density functional theory Electronic density of states Electrons Fermi level Heat treatment Nickel compounds Stability Bonding characteristics Bonding electrons Density difference First-principles density functional theory First-principles study Formation enthalpy Orbital hybridization Plane-wave pseudopotential method
	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
	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
	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：7/0 \| 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
	Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations 其他 2013-01-01 Cai, Yunfeng; Bai, Zhaojun; Pask, John E.; Sukumar, N. 收藏 \| 浏览/下载：3/0 \| 提交时间：2015/11/10 Hybrid preconditioning Iterative diagonalization Ill conditioned GHEP Steepest descent method Electronic structure calculation FINITE-ELEMENT-METHOD DIFFERENCE-PSEUDOPOTENTIAL METHOD DENSITY-FUNCTIONAL THEORY INDEFINITE SYSTEMS LINEAR-EQUATIONS BASIS-SET ACCELERATION MATRICES
	Electronic structure and optical transition in heavy metal doped ZnO by first-principle calculations 期刊论文 2012, 卷号: 54, 页码: 75-80 作者: Zhang, X. D.; Guo, M. L.; Shen, Y. Y.; Liu, C. L.; Xue, Y. H. 收藏 \| 浏览/下载：6/0 \| 提交时间：2020/01/13 ZnO Total-energy pseudopotential method Density functional theory Electronic structure Optical transition
	Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations 期刊论文 JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2011, 卷号: 8, 期号: 12, 页码: 2423-2428 作者: Li, Zhe; Chen, Xiang-Rong; Lan, Jun-Qing; Bai, Yu-Lin 收藏 \| 浏览/下载：32/0 \| 提交时间：2021/02/02 Pseudopotential Density-Functional Theory Langevin Molecular Dynamics Annealing Technique Time-Dependent Local Density-Functional Formalism Silicon Cluster
	Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations 期刊论文 2010, 2010 Zhang, Xu; Wang, Chong-Yu; Lu, Gang 收藏 \| 浏览/下载：4/0
	Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface 期刊论文 physical review b, 2009, 卷号: 79, 期号: 20 作者: Zeng, Zhen-Hua; Da Silva, Juarez L. F.; Deng, Hui-Qiu; Li, Wei-Xue 收藏 \| 浏览/下载：13/0 \| 提交时间：2015/11/12 adsorption charge exchange core levels density functional theory nitrogen compounds platinum pseudopotential methods vibrational modes work function
	Density Functional Study on Relative Energies, Structures, and Bonding of Low-lying Electronic States of Lutetium Dimer 期刊论文 CHINESE JOURNAL OF CHEMICAL PHYSICS, 2009, 卷号: 22, 页码: 371-379 作者: Xia, Qiong-qiong; Xiao, Wei; Zhang, Yong-fan; Ning, Li-xin; Cui, Zhi-feng 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/11/26 Hartree-Fock exchange Covalent bonding Relativistic effective core pseudopotential Lutetium dimer Density functional theory

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