First-Principles相关论文
Density-functional-theory predictions of mechanical behaviour and thermal properties as well as expe
Mo2Ga2C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties.To understand this unique M......
Alkali-metal(Li,Na,and K)-adsorbed MoSi2N4 monolayer:an investigation of its outstanding electronic,
Single-layer MoSi2N4,a high-quality two-dimensional material,has recently been fabricated by chemical vapor deposition.M......
The InSe/g-CN van der Waals hybrid heterojunction as a photocatalyst for water splitting driven by v
Designing and developing the highly efficient photocatalysts is full of significance to achieve spontaneous photolysis w......
石墨烯增强镁基复合材料面临镁/石墨烯界面结合弱的难题.本文作者采用第一性原理计算评估通过引入原位生成的MgO中间层来改善Mg/石......
Stabilities,mechanical and thermodynamic properties of Al-RE intermetallics:A first-principles study
Stabilities,mechanical and thermodynamic properties of 87 intermetallics in Al-RE binary system were studied by first-pr......
Three-dimensional(3D)topological insulators(TIs)have been studied for approximately fifteen years,but those made from gr......
The phase transformation and microstructure in Ti-22Al-25Nb alloy are extremely complex.In this work,the morphology evol......
Prediction of stable BC3N2 monolayer from first-principles calculations:Stoichiometry,crystal struct
In this paper,a novel BC3N2 monolayer has been found with a graphene-like structure using the developed particle swarm o......
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Elastic Properties and Stacking Fault Energies of Borides, Carbides and Nitrides from First-Principl
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Elastic and Thermo-physical Properties of Stannite-type Cu2ZnSnS4 and Cu2ZnSnSe4 from First-principl
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Phase Transition Characters and Thermodynamics Modeling of the Newly-Discovered wⅡ-and Post-Spinel S
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Effect of Zr, Hf, and Sn Additives on Elastic Properties of α2 -Ti3Al Phase by First-principles Calc
First-principles calculations within density functional theory have been carried out to inves-tigate α2 phase in the Ti......
Electronic, Thermal Expanding, and Optical Absorption Properties of Transition Metal Dichalcogenides
A comprehensive investigation was made on the electronic structure, thermal expansion coefficient and light absorption s......
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Organic-inorganic halide perovskite solar cells(PSCs)have drawn high attentions due to the advantage of PSCs including r......
The comparative study of the LaBO3 (001) surface properties and oxygen adsorption mechanisms:Ab init
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Current electronic devices will likely be replaced by spintronic devices which make use of both charge and spin, the two......
Thermoelectric(TE) device has attracted great interests as a green technology because of its ability to directly covert ......
First-principles investigation on the hydrogen permeation properties of Cr2O3/Al2O3 interface fabric
Al2O3 and Cr2O3 are two representative materials of tritium permeation barriers and composite coating has become a trend......
α-Al2O3 and AlPO4 have been proved remarkable performance to hinder diffusion of tritium,the composite material,α-Al2O......
The structuraland electric properties of GaN nanoribbons (GaNNRs) with both zigzag edge (ZGaNNRs) and armchairedge (AGaN......
A theoretical analysis of materials with high secondary electron emission characteristics for PDP pr
A series of materials once used as the protective layer in plasma display panels (PDPs) have been explored,such as MgO,M......
First-principles research on thermal strain mechanism of ferrite nucleation induced by magnesium oxi
Magnesium oxide inclusions were act as heterogeneous nucleation sites for fine intragranular ferrite has been acknowledg......
Growth behavior, boundary effect, surface decoration and macroscopic assembly of graphene-based mate
Graphene is a superstar in current material science and holds promise for many applications.However, many fundamental is......
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With the depletion of petroleum,catalytic production of liquid fuel and chemicals from available carbon resources such a......
Grain boundary (GB) is one main type of defects in two-dimensional (2D) crystals,and has significant impact on the physi......
A number of researches showed that one-dimensional(1D)nanostructures,such as nanoribbons and nanotubes,can be created wi......
The atomic adsorbates or vacancies are one of the most fundamental but charming issues in surface science.Probing the dy......
Transition metal dichalcogenides(TMDs) is emerging as a new big group of two-dimensional material and attracts extensive......
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基于第一性原理计算方法,我们对氧缺失的SrMnO3 (001)表面上Mn离子的自旋反转过程进行详细的研究.计算结果发现,随着氧空位浓度的......
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Recently,two-dimensional(2D)materials have aroused enormous research attention because of their novel properties and pro......
Half-metallic ferromagnetism in transition-metal chalcogenides with rocksalt structure: A first-prin
Efficient spin-polarized current injection into a nonmagnetic semiconductor is very crucial for the realization of spint......
We use a combination of first-principles method and phenomenological theoretical techniques to study the fundamental phy......
Structural and Electromechanical Properties of Ⅲ-nitride Nanoribbons Using First-principles Calculat
It has been found that Ⅲ-nitride monolayers possess promising applications in high power electronic devices and optoele......
We have investigated the magnetic properties of Cu-doped ZnO both in bulk and nanocluster by the first-principles calcul......
First-Principles Calculation of K1-xNaxNbO3 Solid Solutions On Phase Transition,and Electronic Prope
We study the K1-xNaxNbO3(KNN)structure,phase transition from orthorhombic to tetragonal electronic properties as a funct......
A systematic study of the equilibrium volume and the stacking fault energy (γsF) at 0 K resulting from induced alias sh......
Hydrogen Generation Due to water Splitting on Si-terminated 4H-SiC(OO01)Surface with/without Defects
As one of the environmentally friendly technologies for preparation of renewable energy to utilize solar energy,photocat......
The pressure-induced phase transformations in NaNH2 have been studied by using ab-initio total-energy calculations and e......
We report a systematic first-principles study on the ferroelectric behavior of ultrathin three-component ferroelectric f......
Non-covalent functionalization of monolayer MoS2 with carbon nanotubes:Tuning electronic structure a
Carbon nanotubes(CNTs)/two-dimensional transition metal dichalcogenides(MX2)hybrids have shown unique physical propertie......
The mechanism of Li insertion into anode material NiSi2 for lithium-ion batteries is investigated by first-principle bas......
采用基于密度泛函理论的第一性原理超软赝势方法的DMol3软件，对ZnO纳米线表面在非H钝化和H钝化两种情况，及N原子掺入位置不同的情况......
采用基于DFT理论的第一性原理方法研究了Ag-N共掺杂纤锌矿ZnO的晶格结构和电子结构, 计算了包括共掺杂体系的晶格常数、杂质形成能......
