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First‐Principles Calculations to Investigate the Structural, Mechanical, Electronic, Optical and Thermal Properties of Disilicides Materials UT2Si2 (T = Ru, Rh, and Pd)
The Structural, Elastic, Mechanic, Optoelectronic, Magnetic, and Thermoelectric Properties of New Class p0-d of Half- Heusler Alloys LiCrZ (Z = Ge, Sn and Sb): Ab-initio Study
Electrifying insights: coulombic influence on optoelectronic behavior of Eu and Gd doped K4SrSi3O9 investigated via first-principles calculations for solar cell innovation
First-Principles Calculations of the Structural, Electronic, Elastic and Optical Properties of LiGaS2 and LiGaSe2 Semiconductors Under Different Pressures
Study of ab initio calculations of structural, electronic and optical properties of ternary semiconductor $${\mathbf{G}\mathbf{a}}_{1-\mathbf{x}}{\mathbf{I}\mathbf{n}}_{\mathbf{x}}\mathbf{S}\mathbf{b}$$ alloys
The photophysical anisotropy and electronic structure of new narrow band gap perovskites Ln2AlMnO6 (Ln = La, Pr, Nd): An experimental and DFT perspective
Structural, mechanical, electronic, and optical properties of the chalcogenide perovskite SrMS3 (M = Zr, Hf) under high pressure: A first-principles study
Study of magnetic and optoelectronic properties of BaCmO3-Cubic Perovskite after the estimation of Hubbard interaction and Hund's exchange parameters: GW and DFT + U investigations
Exploring the structural, elastic, electronic, optical properties and thermoelectric properties of Na2XGaF6 (X = In, or Tl) double perovskite: DFT study
Pressure-tunable optoelectronic and photovoltaic properties of lead-free ZnAgF3 and ZnAg(F0.5Cl0.5)3 Perovskites: A first-principles and device-level study
Investigating the adaptability of CsMF3 (M = Ge, Si) perovskites under hydrostatic pressure for improved optoelectronic performance: A DFT-based computational study
Influence of valence electron concentration on elastic, electronic and optical properties of the alkaline-earth tin oxides A3SnO (A=Ca, Sr and Ba): A comparative study with ASnO3 compounds
Insight into the role of weak interactions on optoelectronic properties of LiGaTe2-chalcopyrite under pressure effect: DFT-D3, NCI and QTAIM investigations
Exploring pressure-driven semiconducting to metallic phase transition in lead-free InGeX3 (X=F, Cl) perovskites with tunable optoelectronic and mechanical properties via DFT
Linear, nonlinear optical susceptibilities, hyperpolarizability, and space electronic charge density of meso silver(I) histidinate [Ag(D-his)]n (Hhis=histidine)
Analysis of structural stability and optoelectronic properties of new direct band gap halide double perovskites Cs2XRhCl6 : X=Na,K — a first principle study
X-ray Diffraction, Crystal Structure, and Spectral Features of the Optical Susceptibilities of Single Crystals of the Ternary Borate Oxide Lead Bismuth Tetraoxide, PbBiBO4
DFT analysis of structural, electronic, optical, and thermodynamic properties of LiXI3 (where X = Ca, Sr, Ba) halide perovskites for optoelectronics
showing the first 200 of 351
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