Keywords: اولین محاسبه اصول; Lithium-ion battery; Graphene-silicon composite; Anode material; First principles calculation; Lithiation behavior;
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Keywords: اولین محاسبه اصول; First principles calculation; Phosphorene; 2D materials; Li- batteries; Na- batteries; Mg-ion batteries;
Keywords: اولین محاسبه اصول; First principles calculation; Density functional theory; Sb2C monolayer; Indirect semiconductor;
Keywords: اولین محاسبه اصول; Charge density; Electronegativity; First principles calculation; Negative differential resistance; Transmission;
Keywords: اولین محاسبه اصول; HCP metals; Twin formation; HCPâFCC phase transition; First principles calculation;
Keywords: اولین محاسبه اصول; Direct band gap; First principles calculation; Low-dimensional nanostructure;
Keywords: اولین محاسبه اصول; Boron nitride; Coronene; Adsorption energy; First principles calculation; Van der Waals interaction;
Keywords: اولین محاسبه اصول; First principles calculation; As2C monolayer; Indirect band gap; Electronic properties; Optical properties;
Energetics of metal ion adsorption on and diffusion through crown ethers: First principles study on two-dimensional electrolyte
Keywords: اولین محاسبه اصول; Two-dimensional (2D) electrolyte; Ion adsorption; Ion diffusion; First principles calculation;
Keywords: اولین محاسبه اصول; Electron energy-loss near-edge structure; First principles calculation; Exciton; Perovskite oxides; Oxygen K-edge;
Keywords: اولین محاسبه اصول; ELNES; First principles calculation; van der Waals interaction; Excited state;
Keywords: اولین محاسبه اصول; Excitonic interaction; Li-ion battery; van der Waals interaction; Vibrational information; Gas and liquid; First principles calculation;
Keywords: اولین محاسبه اصول; Magnesium alloys; Interface segregation; Transmission electron microscopy; High-pressure torsion; Extrusion; First principles calculation;
Keywords: اولین محاسبه اصول; Lead removal; First principles calculation; MXenes
Keywords: اولین محاسبه اصول; Metals and alloys; First principles calculation; Phase transformation; Electronic structure
Keywords: اولین محاسبه اصول; Electronic properties; Hardness; Ideal strength; First principles calculation; Carbon allotrope
Keywords: اولین محاسبه اصول; First principles calculation; Quasi-harmonic Debye model; Elastic stiffness; Zirconium dodecaboride;
Keywords: اولین محاسبه اصول; First principles calculation; Cluster variation method; Order-disorder equilibria; Iron aluminides; Diffusion; Antiphase boundary energies;
Lattice dynamics of FeMnP0.5Si0.5 compound from first principles calculation
Keywords: اولین محاسبه اصول; Lattice dynamics; Magnetic phase transition; Phonon softening; First principles calculation;
Theoretical investigation of the breakdown electric field of SiC polymorphs
Keywords: اولین محاسبه اصول; Breakdown electric field; SiC; Polymorphs; First principles calculation;
The first principle study of the electronic structure of SixGe(1âx) alloy films
Keywords: اولین محاسبه اصول; Band structure; First principles calculation; SixGe(1âx) alloy films;
Tuning the optical and electrical properties of orthorhombic hybrid perovskite CH3NH3PbI3 by first-principles simulations: Strain-engineering
Keywords: اولین محاسبه اصول; First principles calculation; Strain; Orthorhombic hybrid perovskite; CH3NH3PbI3; Photovoltaic; Solar cells;
Cohesion properties of W-ZrC interfaces from first principles calculation
Keywords: اولین محاسبه اصول; W-ZrC interface; Heat of formation; Interface strength; First principles calculation;
Evolution of atomic and electronic structures of TaP under high pressure
Keywords: اولین محاسبه اصول; First principles calculation; Phase transition; Electronic structure; High pressure;
Gas sensing properties of two-dimensional penta-BP5: A first-principle study
Keywords: اولین محاسبه اصول; penta-BP5; First principles calculation; Gas sensing; Adsorption energy; Charge transfer;
Efficient enhancement of thermoelectric performance of CdTe via dilute hole doping together with heavy isoelectronic doping
Keywords: اولین محاسبه اصول; Doped semiconductor; First principles calculation; Dilute p type doping and heavy isoelectronic doping; Thermoelectric performance;
CO oxidation on Ni doped and Ni-M (Mâ¯=â¯Ca, Sc, V, Cu) bimetal-doped graphene: A first-principles study
Keywords: اولین محاسبه اصول; CO oxidation; Bimetal-dope; Single atom catalyst; First principles calculation;
A study of the hydrogen adsorption mechanism of W18O49 using first-principles calculations
Keywords: اولین محاسبه اصول; First principles calculation; W18O49; H2; Adsorption energy;
Anisotropy optical properties of KSr2Nb5O15 lead-free ferroelectrics: First-principle calculations
Keywords: اولین محاسبه اصول; KSr2Nb5O15; First principles calculation; Dielectric function; Optical properties; Anisotropy;
First principles calculations of structural, magnetic and electronic properties of Co2TiZ (ZÂ = Si and Sn) Heusler alloys using LSDA+U method: Effect of U
Keywords: اولین محاسبه اصول; First principles calculation; LSDA+U; Half metallic; Heusler alloys;
Fundamental effects of Ag alloying on hydrogen behaviors in PdCu
Keywords: اولین محاسبه اصول; PdCuAg phases; Hydrogen solubility; Hydrogen diffusivity; Hydrogen permeability; First principles calculation;
CE Screen: An energy-based structure screening automatic workflow
Keywords: اولین محاسبه اصول; Cluster expansion; High-throughput screening; First principles calculation; MatCloud;
First-principles calculation on the relationships of h-WC/γ-Fe interface
Keywords: اولین محاسبه اصول; h-WC/γ-Fe interface; First principles calculation; Adhesive work; Interfacial energy; Electronic property;
Theoretical research of diluted magnetic semiconductors: GaN monolayer doped with transition metal atoms
Keywords: اولین محاسبه اصول; Graphene-like GaN; Transition metal atom; Magnetic property; First principles calculation;
A first-principles study of 2D antimonene electrodes for Li ion storage
Keywords: اولین محاسبه اصول; Antimonene; Lithium ion batteries; Anode material; First principles calculation;
Enhanced photoelectric performance of rutile SnO2 by charge compensation effects modulated by Sb and N
Keywords: اولین محاسبه اصول; SnO2; Sb-N co-doping; First principles calculation; Photoelectric performance; Charge compensation effect;
Ternary W-Ni-Fe tungsten heavy alloys: A first principles and experimental investigations
Keywords: اولین محاسبه اصول; First principles calculation; Formation energy; Lattice constant; Stress-strain curves; Modulus; Hardness;
First principles study of surface stability and segregation of PdRuRh ternary metal alloy system
Keywords: اولین محاسبه اصول; First principles calculation; Density functional theory (DFT); Transition metal alloy; Ternary alloy; Surface segregation; Surface stability;
Local structure change around Co and Fe ions in (La0.6Sr0.4)(Co0.2Fe0.8)O3âδ as revealed by in-situ X-ray absorption spectroscopy and first-principles calculation
Keywords: اولین محاسبه اصول; Solid-state fuel cell; (La0.6Sr0.4)(Co0.2Fe0.8)O3âδ; X-ray absorption spectra; First principles calculation; Local structure;
The structure, sintering process, and chemical durability of Ce0.5Gd0.5PO4 ceramics
Keywords: اولین محاسبه اصول; Ce-monazite; Gd; First principles calculation; Defect stability; Sintering; Chemical durability;
Mechanical properties of Ni-based solid solution alloys: A first principles study
Keywords: اولین محاسبه اصول; Ni-based alloys; First principles calculation; Elastic constants; Formation energy; Lattice constant;
Exploring the effect of oxygen coverage on the electronic, magnetic and chemical properties of Ni(111) supported h-BN sheet: A density functional study
Keywords: اولین محاسبه اصول; H-BN/Ni(111); O2 adsorption; First principles calculation;
MoS2-MX2in-plane superlattices: Electronic properties and bandgap engineering via strain
Keywords: اولین محاسبه اصول; Transition metal dichalcogenides in-plane superlattices; Electronic properties; Bandgap engineering; Biaxial strain; First principles calculation;
Theoretical study of the elasticity, ideal strength and thermal conductivity of a pure sp2 carbon
Keywords: اولین محاسبه اصول; Carbon allotrope; Elastic property; Ideal strength; First principles calculation;
Electronic structure, lattice dynamics and thermoelectric properties of silicon nanosphere-nanoribbon layered structure from first-principles calculation
Keywords: اولین محاسبه اصول; Nanostructure; Layered structure; Thermoelectric; First principles calculation;
Structural stability, phase transition, and hydrogen diffusion of PdCu phases with additions of Nb and Cr
Keywords: اولین محاسبه اصول; PdCu membranes; Structural stability; Phase transition; Hydrogen diffusion; First principles calculation;
Vibrational and dielectric properties and ideal strength of Si2N2O ceramic from first principles
Keywords: اولین محاسبه اصول; Inorganic compound; Lattice vibration; Ideal strength; First principles calculation;
High Conductive Architecture: Bimetal Oxide with Metallic Properties @ Bimetal Hydroxide for High-performance Pseudocapacitor
Keywords: اولین محاسبه اصول; high conductivity; metallic properties; transition metal; first principles calculation; pseudocapacitor;
Microstructure, bonding properties and the basis of pinning effect of in-situ NbC reinforced Co50 composite coating by plasma cladding
Keywords: اولین محاسبه اصول; Plasma cladding; First principles calculation; NbC particle; Bonding properties; Covalent combination;
Stoner factors of doped 122 Fe-based superconductors: First principles results
Keywords: اولین محاسبه اصول; Fe based superconductors; First principles calculation; Electronic structure;