First-principlescalculation相关论文
Composition optimization,high-temperature stability,and thermal cycling performance of Sc-doped Gd2Z
Sc was doped into Gd2Zr2O7 for expanding the potential for thermal barrier coating(TBC)applications.The solid solution m......
Silicon is a preferred material in solar cells,and most of silicon allotropes have an indirect band gap.Therefore,it is ......
Grain boundaries(GBs)have critical influences on the stability and properties of various materials.In this study,first-p......
Insight into the effect of Ge modification on the oxidation of NbSi2 from first-principles calculati
The effect of Ge modification on the oxidation of NbSi2 was performed by using the first-principles method based on Dens......
MXenes are a group of recently discovered 2D materials and have attracted extensive attention since their first report i......
We investigate the electronic structure and magnetic properties of layered compound Sr3Fe2O5 based on first-principles c......
One important bottleneck in the development of Sb2S3 solar cells is the high electrical resistivity ofSb2S3.Our first-pr......
The first-principles calculation based on density functional theory has been carried out to study the microstructural fe......
The ZrCo intermetallic is considered to be strategically important for deuterium/tritium fusion energy under development......
First-principles study of the relative stability of various zirconium hydridesand the interaction be
We present a detailed study on the bulk properties and relative stability of the ordered and disordered phases of zircon......
Dzyaloshinskii-Moriya (DM) interaction is one of the most intriguing manifestations of relativistic effects in magnetic ......
First-principles study of the adsorption and transport characterization of Ni(111)/stearic acid/Ni o
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Indium nitride(InN)is predicted to be a promising material with potential applications in high speed electronics.The gro......
Disordered semiconductors have been productively explored in experiments for their important roles in band gap engineeri......
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Based on density functional theory,a kind of hydrogenous storage medium with high capacity,Boron-adsorbed graphene,is fo......
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The stability, elasticity, hardness and electronic properties of Mn-C binary compounds are investigated by first-princip......
采用扫描电子显微镜、能谱仪、X射线衍射仪以及第一性原理计算方法,研究钢/铝激光焊接形成的金属间化合物(IMCs)的形貌、分布、相......
It is well known that in the process of thermal oxidation of silicon,there are Pb-type defects at amorphous silicon diox......
Recently,iridium oxides have been extensively studied both experimentally and theoretically because of their novel J......
Magnesium is a promising candidate for hydrogen storage materials.Here we find that low-index surfaces are not neces......
The first principles calculations based on density functional theory are performed to investigate the anisotropies o......
Single boron atom anchored on graphitic carbon nitride nanosheet(B/g-C2N) as a photocatalyst for nit
It is essential to explore high efficient catalysts for nitrogen reduction in ammonia production.Based on the first-prin......
Pyrite FeS2 exhibits an ultrahigh energy density (1671 W·h·kg-1,for the reaction of FeS2 + 4Li =Fe + 2Li2S) in seconda......
多铁材料是一类由自旋、电荷、晶格和轨道等多种自由度的相互作用引起的具有2种或者2种以上铁序的功能材料．近年来关于多铁性的报道......
有毒的气体例如公司并且不，对人的健康高度危险并且甚至在微小的数量引起人和动物的死亡。因此，开发能立即监视这些气体的有毒的煤气......
Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitro
Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to tradi-tional Haber-Bos......
The three halogen solids (Cl2,Br2,and I2) have the isostructural diatomic molecular phase Ⅰ with a space group of Cmca ......
By using first-principles calculation,we study the properties of h-BN/BC3 heterostructure and the effects of external el......
Mechanism for transmittance light tunable property of nanocrystalline Eu-doped SmB6:Experimental and
Binary nanocrystalline rare-earth hexaboride is regarded as one of the promising optical absorption materials that posse......
Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculati
The variation of stacking fault energy (SFE) in a number of binary Cu alloys is predicted through consid-ering the Suzuk......
Prediction of semiconducting SiP2 monolayer with negative Possion’s ratio, ultrahigh carrier mobilit
Using particle swarm optimization (PSO) methodology for crystal structure prediction, we predicted a novel two-dimension......
