First-principle相关论文
Electrochemical oxidation of water to produce highly reactive hydroxyl radicals (·OH) is the dominant factor that accou......
From thermal conductive to thermal insulating:Effect of carbon vacancy content on lattice thermal co
Lattice thermal conductivities of zirconium carbide(ZrCx,x=1,0.75 and 0.5)ceramics with different car-bon vacancy concen......
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The electronic structure and the magnetic properties of Fe2Si bulk have been calculated by the first-principle density f......
Simulation and Calculation of the Interface Structure, Energy and Electronic Properties using first-
Interface structure of TaN/ReB2 multilayers was investigated using first-principles based on density functional theory (......
A self-synthetized gold salt with water-solubility is employed as the main salt in electroplating gold bath.The gold coa......
First-Principle Study of the Electronic Structure and the Water Molecules Adsorption Properties of γ
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The 150 ℃ isothermal section of Li-Si-Ni ternary system has been experimentally established.The investigation is based ......
通过非金属与金属共掺杂二氧化钛(TiO2)来改变TiO2光学性质以拓展其在光催化和光电转化领域的应用是近年来研究的热点。采用基于密......
采用第一性原理赝势平面波方法对应力调制下β-FeSi2的电子结构及光学性质进行了计算，全面分析了应力对β-FeSi2能带结构、电子态密......
采用第一性原理，对Cu/Co掺杂前后FeS2的几何结构、电子结构和光学性质分别进行了计算与分析。分析结果表明，掺杂 FeS2晶格常数变大，禁......
Co3Sn2S2has attracted a lot of attention for its multiple novel physical properties,including topological nontrivial sur......
Two-dimensional blue-phase CX(X=S,Se)monolayers with high carrier mobility and tunable photocatalyti
Photocatalytic water splitting utilizing solar energy is considered as one of the most ideal strategies for solving the ......
Catalytic role of assembled Ce Lewis acid sites over ceria for electrocatalytic conversion of dinitr
CeO2-based catalysts are emerging as novel candidates for catalyzing nitrogen reduction reaction(NRR).However, despite t......
Recently, people have emphasized on closed shell systems (e.g.CH41, H2O2-4, Ar5) that have been found to form a number o......
Recently,people have emphasized on closed shell systems(e.g.CH41,H202-4,Ar5)that have been found to form a number of......
Interfacial dead layer effect has been widely noticed in the past and was thought to be responsible for the critical......
We present a new divide-and-conquer algorithm to efficiently evaluate the Coulomb interaction (which can be extended......
Nucleation and growth mechanisms of phase with single-unit-cell height in Mg-RE-Zn(Ag) series alloys
The highly thermal stability precipitates strengthen creep resistance for alloys,which require precipitates to resist co......
The mechanical properties of Al3X(X = Sc,Lu)were studied by density functional theory(DFT).The elastic constants and for......
六氟化硫(SF6)分解组分检测是诊断气体绝缘设备早期潜伏性绝缘故障的最佳方式之一,通过发现早期潜伏性故障可以有效避免突发性事故......
In order to investigate the effect of Ag doping (ZnS(Ag)) and Zn vacancy (Vzn) on the alpha particle detection performan......
This paper investigates the mechanism of Li insertion into interphase NiaSn in Ni-Sn alloy for the anode of lithium ion ......
The mechanism of lithium interealation/deintercalation for phase Al0.8Ni3Sn0.2 as anode material used in lithium ion bat......
The magnetism, the magnetocrystalline anisotropy and the optical properties of the monolayer and atomic chain of 4d tran......
Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge dopi......
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,First-principles study of the (CuxNi1?x)3Sn precipitations with different structures in Cu–Ni–Sn al
The structural parameters, the formation energies, and the elastic and thermodynamic properties of the (CuxNi1?x)3Sn pha......
Electronic structure and spin-related state coupling at ferromagnetic material (FM)/MgO (FM=Fe, CoFe, CoFeB) interfaces ......
First-principle calculations reveal that the configuration system of hexagonal boron nitride (h-BN) monolayer with trian......
针对醛酮类分子,基于第一原理的量子化学计算结果开发了准确、可迁移的全原子力场.利用所得到的力场,采用分子动力学和蒙特卡罗方......
By using the first-principle calculations and nonequilibrium Green functions method,the electronic transport properties ......
该文从挂篮荷载计算、施工流程、支座及临时固结施工、挂篮安装及试验、合拢段施工、模板制作安装、钢筋安装、混凝土的浇筑及养生......
Effect of N and Fe codoping on the electronic structure and optical properties of TiO2 from first-pr
该文从挂篮荷载计算、施工流程、支座及临时固结施工、挂篮安装及试验、合拢段施工、模板制作安装、钢筋安装、混凝土的浇筑及养生......
The electronic structures and elastic properties of Al-doped MoSi2 were calculated using the plane wave pseudo-potential......
The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory.The calcu......
The first-principle is an effective method for the material property calculation. One inversion design idea of dielectri......
采用基于密度泛函理论(DFT)的第一性原理方法,在广义梯度近似下,对本征单壁锯齿型(6,0)碳化硅纳米管、P或Al掺杂碳化硅纳米管的电......
该文从挂篮荷载计算、施工流程、支座及临时固结施工、挂篮安装及试验、合拢段施工、模板制作安装、钢筋安装、混凝土的浇筑及养生......
采用基于密度泛函理论的第一性原理赝势平面波方法计算了Cr2AlC的M位置的固溶体Cr4-xMoxAl2C2的相稳定性及电子结构。通过对Cr4-xM......
采用基于密度泛函理论的第一性原理赝势平面波方法，计算了Au-Pd-M(M=Mo, Y, Zr)合金中可能存在的各种合金相的结合能与生成焓，讨论了......
MOLECULAR DYNAMICS SIMULATION OF INTERFACIAL DEFECTS WITH MODIFIED POTENTIAL BASED ON THE FIRST-PRIN
The interfacial molecular structure of materials with different lattice constants is simulated by using the method of mo......
The energetic, electronic structure and elastic property of β-type Ti1-xXx (X=Nb and Mo, x=0.041 7, 0.062 5, 0.125 0,0.......
采用第一性原理计算法研究具有B2(CsCl)结构的二元韧性金属间化合物CeAg的结构、力学性能、电子性质以及热力学性能.利用广义梯度......
The electronic structures of the titanium dioxide(TiO2) doped with V and Fe were analyzed by using first-principle calcu......
用基于密度泛函理论的第一原理方法,系统研究了合金团簇Aun-2Ni2 (n=3-7)可能的稳定结构和最低能量异构体的相对稳定性,确定了系列......
