First-principlescalculations相关论文
Magnetic proximity effect induced spin splitting in two-dimensional antimonene/Fe3GeTe2 van der Waal
Recently,two-dimensional van der Waals(vdW)magnetic heterostructures have attracted intensive attention since they can s......
First-principles study of stability of point defects and their effects on electronic properties of G
When the GaAs/AlGaAs superlattice-based devices are used under irradiation environments,point defects may be created and......
为了探索合成和稳定聚合氮形式的分子或晶体的途径,基于第一性原理计算提出了两种基于N4分子合成高能量密度材料的方法:第一种方法......
Based on the first-principles method,we predict two new stable BN allotropes:C12-BN and O16-BN,which belong to cubic and......
Enhancing thermal stability and photoluminescence of red-emitting Sr2Si5N8∶Eu phosphors via boron do
Surface passivation is a common method to improve the resistance of thermal degradation of nitride phosphors.However,suc......
Reduction of Dimerization Tendency Due to the Decrease in Hybridization Index by Inclusion of 4s and
Owing to the unique structural,electronic,and physico-chemical properties,molybdenum clusters are expected to play an im......
Role of transport polarization in electrocatalysis:A case study of the Ni-cluster/Graphene interface
As cathodes,iron-series(Fe,Co,Ni)clusters supported by carbon materials exhibit outstanding electrocat-alytic reduction ......
TMSi2 (TM =Ta,Mo) are extensively used as thermal emissivity agents in high emission coatings due to their well-known “......
Recent technical progress in the industry has led to an urgent requirement on new materials with enhanced multi-properti......
Effect of Cu Addition on the Microstructure and Mechanical Properties of U-MIG Welds on Galvanized S
Ultrasonic-assisted metal inert gas (U-MIG) welding experiments were performed to analyze the effect of Cu addition on t......
Lithium metal batteries (LMBs) of an ultrahigh theoretical energy density have attracted lots of attentions for a wide r......
Construction of suitable structural models in order to account for chemical short-range orders is the reason behind the ......
Electronic Structure and Transport Coefficients of the Thermoelectric Materials Bi2Te3 from First-pr
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The Ag-Li codoped ZnO (Ag-Li∶ZnO) films were fabricated using the sol-gel method in order to investigate the effects of......
Since the graphene boom,great efforts have been devoted to the two-dimensional(2D)monolayer materials with exciting pers......
Potassium niobate (KNbO3) microcubes with cubic, orthorhombie and tetragonal phases were hydrothermally synthesized.The ......
Understanding the behavior of host lattice defects is essential to the successful application of persistent luminescence......
A Study of Photocatalytic Selectivity on Well-Defined Hematite Nanocrystals by a Combination of Expe
Using a combination of photocatalytic experiment and first-principles density functional theory (DFT) calculations, we i......
As the promising features ofZnO nanostructures,they have been widely applied in developing the optoelectronic, piezoelec......
Adsorption and diffusion of carbon atom on thesurface and subsurface of Co (200) : A first-principle
The adsorption and diffusion of carbon atom on the surface of the catalyst are key steps in the chemical vapor depositio......
First-principles Explorations of Low-dimensional Nanostructures:Ferroelectricity,Moire Superlattice,
Theoretical simulation has become an important method for guiding the design and synthesis of new materials,and in this ......
Through first-principles calculations, we proposed two main parameters of Esurf/ρ (ρ=N/S) and work function Ф to expl......
Transition metal polyborides (e.g.tetraborides or triborides) with intriguing boron configurations offer a unique combin......
High-throughput calculations of the site occupation behaviors of alloying elements in titanium alumi
Nearly 200 supercell models of TiAl, TiAl3, Ti3Al and Ti2AlNb alloys with substitution atoms are generated and calculate......
The aggressive size downscaling of complementary metal-oxide-semiconductor (CMOS) transistors has led to the replacement......
采用第一性原理的研究方法，我们研究了二维原子晶体中一些有趣的磁现象。对于具有完整结构的二维原子晶体来说，我们发现通过化学键挑......
The crystal structures of Ru2C were extensively investigated based on the previously documented crystal structures of re......
As potential superhard/hard materials,transition metal carbides(TMCs)have attracted wide attention in recent years becau......
The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of......
The electronic and magnetic properties of a series of one-dimensional carbon-free sandwich polymers [(Ge5)TM](TM= Ti,V,C......
Tuning the structural, electronic and magnetic properties of SrTiO3-δ through atomic design: a compa
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The pressure effect on the cuprates high-temperature superconductors always produces intriguing physics.It was experimen......
Electronic Structure and Enhanced Optical Properties in Blue Phosphorus and Transition Metal Dichalc
The structural, electronic and optical properties in van der Waals (vdW) heterostructures of blue phosphorus (BP) and tr......
The rising global population and increasing energy demands make the development of sustainable pathways to produce fuels......
The Applications of First-Principles Calculations in Lithium-Sulfur Batteries:Cathode,Electrolyte,an
Lithium–sulfur(Li–S)battery is considered as an ideal next-generation energy storage device as its high energy capacit......
Phase stability, elastic and electronic properties of Ce-X(X=Pb, Sb and Te) intermetallics from firs
The phase stability, electronic and elastic properties of the Ce-X(X=Pb, Sb and Te)intermetallic compounds has been inve......
The Li-Pb system was optimized using CALPHAD (CALculation of PHAse Diagram) technique.The enthalpies of formation of eig......
Trends of alloying elements on equilibrium, elastic and electronic properties of Ti1-xTMxN systems f
Nitride wear resistant coatings are widely used in the cutting and forming tools due to their high corrosion and hardnes......
Strain driven enhancement of ferroelectricity and magnetoelectric effect in multiferroic tunnel junc
The strain effect on the ferroelectric and magnetoelectric coupling in multiferroic tunnel junction (MFTJ) Co/BaTiO3/Co ......
Two-dimensional monolayer copper selenide(CuSe)has been epitaxially grown and predicted to host the Dirac nodal line fer......
Density functional theory study of formaldehyde adsorption and decomposition on Co-doped defective C
Formaldehyde as an air pollutant to adverse health effects for humanity has been getting attention.The adsorption and di......
The change of bonding status,typically occurring only in chemical processes,could dramatically alter the material pr......
Spintronic and halfmetallic properties of properly tailored graphene and transition metal dichalcoge
Precise control of the spin propagation channels is of fundamental and practical importance in future2D-materials-ba......
Recent experiments showed that some perovskite oxyhydrides have surprisingly high magnetic-transition temperature.In......
An investigation on the structure stability and elastic properties of Si4Ge4 under high pressure was conducted using......
Extended defects(surfaces,interfaces,and dislocations)inmetal oxides are of crucial importance for technological app......
The structural, elastic properties and electronic structure of FeTi and its hydrides, and hydrogen diffusion behavio......
Density functional theory study of structural and electronic properties of C14-type Laves phase Al2Z
The structural,mechanical and electronic properties of C14-type Laves phase A122r and A12Hf have been investigated b......
The electronic structure and magnetic structures of recently discovered BaTi2Sb2O was studied from first-principles ......
