Discover more insights into First Principle Calculation 第一原理計算

Keywords frequently search together with First Principle Calculation 第一原理計算

Narrow sentence examples with built-in keyword filters

First Principle Calculation sentence examples within density functional theory

First-principles investigations of geometrical and electronic structures of Mn4+ doped A2SiF6 (A= K, Rb, Cs) red phosphors

Barium strontium titanate-based perovskite materials from DFT perspective: assessing the structural, electronic, vibrational, dielectric and energetic properties

First Principle Calculation sentence examples within electronic band structure

Large Magnetocaloric Effect in Li3K9Gd3(BO3)7 Crystal Featuring Sandwich-Like Three-Dimensional Framework.

Thermally stimulated infrared shift of cadmium oxide optical absorption band edge

First Principle Calculation sentence examples within scanning tunneling microscopy

Band alignment and interlayer hybridization in monolayer organic/WSe2 heterojunction

Imaging and identification of point defects in PtTe2

Learn more from First Principle Calculation 第一原理計算

First Principle Calculation sentence examples within vacancy formation energy

Enhancing the Intrinsic Activity and Stability of Perovskite Cobaltite at Elevated Temperature Through Surface Stress.

Introducing Ag in Ba0.9La0.1FeO3-: Combining cationic substitution with metal particle decoration

Designing artificial two-dimensional landscapes via atomic-layer substitution

Electrochemical removal of NOx by La0.8Sr0.2Mn1-xNixO3 electrodes in solid electrolyte cells: Role of Ni substitution.

The growth mechanisms of θ′ precipitate phase in an Al-Cu alloy during aging treatment

Prediction of giant and ideal Rashba-type splitting in ordered alloy monolayers grown on a polar surface

Doping induced indirect-to-direct bandgap transition of two-dimensional Ga2O3

Synthesis of metal-free nitrogen-enriched porous carbon and its electrochemical sensing behavior for the highly sensitive detection of dopamine: Both experimental and theoretical investigation

Two-dimensional transition metal borides as highly efficient N2 fixation catalysts

Highly infiltrative micro-sized Cu2Se as advanced material with excellent rate performance and ultralong cycle-life for sodium ion half/full batteries

Editorial: Data-Driven Integrated Computational Materials Engineering for High-Entropy Materials

The pressure effect on stability, electronic and optical properties of fluorine passivated graphene (CF)n: A first-principle study

Structural, electronic and magnetic properties of the equiatomic quaternary Heusler CoRuMnGe alloy: a DFT study

High photocatalytic performance of g-C3N4/WS2 heterojunction from first principles

Microstructure Evolution of B4C/Al Interface: A First-Principle Study

Gas Sensor device based on Pt-doped SnS2 Monolayer: Ab-initio Modelling

A Deep-UV Nonlinear Optical Borosulfate with Incommensurate Modulations.

Bright and Near-Unity Polarized Light Emission Enabled by Highly Luminescent Cu2I2-Dimer Cluster-Based Hybrid Materials.

Structural, mechanical and phonons properties of binary intermetallic compound BaSn3 under pressure

Strain drived band aligment transition of the ferromagnetic VS2/C3N van der Waals heterostructure

H2O molecule adsorption on s-triazine-based g-C3N4

Oxidation behaviour of SiC ceramic coating for C/C composites prepared by pressure-less reactive sintering in wet oxygen: Experiment and first-principle simulation

Atomic-level understanding layer-by-layer formation process of TiCx on carbon film

FeS monolayer as a potential anchoring material for lithium-sulfur batteries: A theoretical study

The in-plane metal contacted 5.1 nm Janus WSSe Schottky barrier field-effect transistors

Sub-Nano Depth Scratches on Various Crystal Surfaces During Chemical Mechanical Polishing

Linear and Nonlinear Optical Properties of Centrosymmetric Sb4O5SO4 and Noncentrosymmetric Sb4O4(SO4)(OH)2 Induced by Lone Pair Stereoactivity.

CuP: A new type of anisotropic and very stable Dirac cone material

The effect of pressure on structural, stability, electronic, and optical properties of hydrogenated silicene: A first-principle study

Uniform Magnesium Electrodeposition via Synergistic Coupling of Current Homogenization, Geometric Confinement, and Chemisorption Effect.

Optimized Conductivity and Spin States in N-Doped LaCoO3 for Oxygen Electrocatalysis.

Blue-AsP monolayer as a promising anode material for lithium- and sodium-ion batteries: a DFT study.

Electronic and optical properties of two-dimensional GaN/ZnO heterojunction tuned by different stacking configurations.

Adsorption behaviors of ethylenediamine on α-phase boron nanoparticle surfaces: first-principle calculation and MD simulation

Correlating point defects with mechanical properties in nanocrystalline TiN thin films

Flux growth synthesis, single crystal and electronic structure of the new intermetallic compound Pt2Ga17Ta3

DFT study of X-doped (X= Cu, Ag, Au) boron nitride nanotubes for spintronic and optoelectronic applications

Modeling electrochemical properties of LiMn[Formula: see text]Co[Formula: see text]BO[Formula: see text] for cathode materials in lithium-ion rechargeable batteries.

The electronic and magnetic properties of diamond with substitutional germanium modulated by vacancies and charge states

The Strain-Tuned Spin Seebeck Effect, Spin Polarization, and Giant Magnetoresistance of a Graphene Nanobubble in Zigzag Graphene Nanoribbons

Rhodium atoms for alkane dehydrogenation

Improving the thermal stability and luminescent efficiency of (Ba,Sr)3SiO5:Eu2+ phosphors by structure, bandgap engineering and soft chemistry synthesis method

Two-dimensional metallic BP as anode material for lithium-ion and sodium-ion batteries with unprecedented performance

Deciphering the structures and electronic features of Yb3+-doped Y2O3 crystal: A theoretical perspective study

Learn more from First Principle Calculation 第一原理計算

First Principle Calculation 第一原理計算の概要

First Principle Calculation 第一原理計算
Encyclopedia 百科事典