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Abstract: An accurate theoretical study on the intrinsic point defects in rutile TiO2 was carried out by first-principles calculations using... defect comprised of Tii4+ and VTi4- would be formed in TiO2.
Key words: first-principles; TiO2; point defect; formation energy
Electronic structure and optical properties of plutonium dioxide from first-principles calculationsJun Chen,Da-qiao Meng,Qiu-Yun Chen,Wen-Hua LuoScience and Technology on Surface Physics... with a Hubbard parameter U(GGA+U) for considering the strong coulomb correlation between localized Pu 5f electrons based on the first-principles density functional theory. The calculated results show that PuO2......Electronic structure and optical properties of plutonium dioxide from first-principles calculations
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来源: 《Rare Metals2016年第8期》——Jun Chen Da-qiao Meng Qiu-Yun Chen Wen-Hua Luo
First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopantsYan-Kai Wang1,2,Xiao-Guang Xu1,2,Hai-Ling Yang1,2,Cong-Jun Ran1,2,Yong Jiang1,21. School of Materials...="ChDivSummary">The effect of a second dopant on the magnetic property of Cu-doped ZnO by first-principles calculations based on the density functional theory was studied. It is found that the Cu-doped......
Mechanical Properties and Defective Effects of 316LN Stainless Steel by First-Principles SimulationsX.Q. Li1,2), J.J. Zhao1,2), J.C. Xu1,2) and X. Liu2,3) 1) Key Laboratory of Materials Modification... effect of 316LN SS. A random solid solution model of Fe-Cr-Ni-Mn-Mo-Si alloy is used for describing 316LN SS. Using first-principles approaches, the elastic constants and ideal strength of the alloy......
Structural predictions based on the compositions of cathodic materials by first-principles calculationsYang Li1,Fang Lian1,Ning Chen1,Zhen-jia Hao1,Kuo-chih Chou1,21. School of Materials Science...="ChDivSummary">A first-principles method is applied to comparatively study the stability of lithium metal oxides with layered or spinel structures to predict the most energetically favorable structure......
First-principles Study of Divalent ⅡA and Transition ⅡB Metals Doping into Cu2O朱家昆,LUO Minghai,黎明锴,何云斌摘 要:Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possible n-type dopants into the Cu2 O theoretically by using the first-principles calculations based on density functional theory......
Basal-plane stacking-fault energies of Mg alloys: A first-principles study of metallic alloying effectsQing Dong1,Zhe Luo1,Hong Zhu2,Leyun Wang1,Tao Ying1,Zhaohui Jin1,Dejiang Li1,Wenjiang...) of basal-plane stacking faults I1 and I2 in Mg alloys have been studied based on first-principles calculations, where 43 alloying elements were considered. It is found that the most contributing features......
First-Principles Calculations of Electronic, Elastic and Thermal Properties of Magnesium Doped with Alloying Elements杨晓敏1,赵宇宏1,HOU Hua1,ZHENG Shuhua2,HAN Peide31. College of Materials Science..." name="ChDivSummary">First-principles calculations have been carried out to investigate the effects of alloying elements(Zn, Li, Y and Sc) on the electronic structure, elastic and thermal properties......
="ChDivSummary">Basic fundamentals governing the hydrogenation of Zr and its alloys have both theoretical and practical importance.In this work,first-principles calculations have been performed...Prediction on Phase Stabilities of the Zr–H System from the First-PrinciplesMiao Chen1,Wu Qin2,Yixuan Hu2,Yiren Wang2,Yong Jiang2,Xiaosong Zhou1,Shuming Peng1,Yibei Fu11. Institute of Nuclear Physics......
First-principles calculations on spin-polarized transport properties of Mn4O4 clusterZhen-Xiang Dai1,Gan-Hong Zheng1,Bing Wang1,Wei-Wei Wang1,Yong-Qing Ma1,Zhi Zeng21. School of Physics and Materials Science, Anhui University2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences摘 要:Taking the Mn4O4 cluster......