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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; Chen, Yinping; Liu, Hongjun 收藏 \| 浏览/下载：17/0 \| 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
	Effect of Co-Doping on the Stability of gamma '-Ni3Al: A First-Principles Study 期刊论文 RARE METAL MATERIALS AND ENGINEERING, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753 作者: Li Yamin; Chen Yinping; Liu Hongjun 收藏 \| 浏览/下载：12/0 \| 提交时间：2022/03/01 first-principles gamma ' phase electronic structure stability
	Bandgap control and optical properties of beta-Si3N4 by single- and co-doping from a first-principles simulation 期刊论文 INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2018, 卷号: 32, 期号: 14 作者: Lu, Xuefeng; Gao, Xu; Ren, Junqiang; Li, Cuixia; Guo, Xin 收藏 \| 浏览/下载：15/0 \| 提交时间：2019/11/15 First-principles bandgap tailoring absorption spectra dielectric constant hexagonal silicon nitride
	High-pressure dynamic, thermodynamic properties, and hardness of CdP2 期刊论文 CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 4 作者: Feng, Shi-Quan; Wang, Ling-Li; Jiang, Xiao-Xu; Li, Hai-Nin; Cheng, Xin-Lu 收藏 \| 浏览/下载：49/0 \| 提交时间：2018/04/19 High Pressure Phase Transition Thermodynamic Properties Hardness
	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
	Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier 期刊论文 Computational Materials Science, 2012, 卷号: 58, 页码: 67-70 C. X. Li; H. B. Luo; Q. M. Hu; F. X. Yin; O. Umezawa; R. Yang 收藏 \| 浏览/下载：11/0 \| 提交时间：2013/02/05 Transition metals Interstitial atom Lattice distortion Diffusion barrier First-principles calculations initio molecular-dynamics total-energy calculations wave basis-set pseudopotentials transition alloys carbon system
	TIME-DEPENDENT DENSITY FUNCTIONAL STUDY OF MULTIELECTRON TRANSFER IN Cq+-Na-4 COLLISIONS 期刊论文 INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2010, 卷号: 24, 期号: 24, 页码: 4811-4820 作者: Zhang, Y. P.; Zhang, F. S.; Gao, Y.; Chang, H. W.; Xiao, G. Q. 收藏 \| 浏览/下载：10/0 \| 提交时间：2011/05/16 Density functional theory electronic excitation and ionization of molecules intermediate molecular states
	Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations 期刊论文 Physica B-Condensed Matter, 2010, 卷号: 405, 期号: 1, 页码: 148-152 J. Q. Lan; X. R. Chen; Y. L. Bai; J. Zhu 收藏 \| 浏览/下载：14/0 \| 提交时间：2012/04/13 Density-functional theory Langevin molecular dynamics Annealing technique Sulfur clusters local-density approximation electron-gas ab-initio ci method time pseudopotentials spectroscopy molecules
	Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations 期刊论文 PHYSICA B-CONDENSED MATTER, 2010, 卷号: 405, 期号: 1, 页码: 148-152 作者: Lan, Jun-Qing; Chen, Xiang-Rong; Bai, Yu-Lin; Zhu, Jun 收藏 \| 浏览/下载：13/0 \| 提交时间：2021/02/02 Density-functional theory Langevin molecular dynamics Annealing technique Sulfur clusters

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