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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



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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


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10.1016/j.matchemphys.2020.124094

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


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10.1109/ICAECT49130.2021.9392613

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


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10.1016/j.electacta.2020.137514

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


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10.1109/CSTIC52283.2021.9461418

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


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10.1016/J.COMMATSCI.2021.110591

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


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10.1126/science.372.6549.1405-f

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


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10.1016/J.COMMATSCI.2021.110340

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


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