Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO3 (A = Eu, M = Ga, In) Perovskites
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-017-4365-1
Abstract: The structural, electronic, magnetic, elastic, and thermodynamic properties of cubic AMO3 perovskites (A = Eu, M = Ga, In) have been successfully studied within density functional theory using full-potential linearized augmented plane wave (FP-LAPW). The… read more here.
Keywords: thermodynamic properties; amo3 perovskites; investigation electronic; electronic magnetic ... See more keywords
Investigation on Electronic Structures and Magnetic Properties of (Mn, Ga) Co-doped SnO2
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-019-5130-4
Abstract: The electronic structures and magnetic properties of (Mn, Ga) co-doped SnO2 are studied by the first-principles calculations in full-potential linearized augmented plane wave formalism within generalized gradient approximations. We found that the doped system favors… read more here.
Keywords: structures magnetic; electronic structures; doped sno2; magnetic properties ... See more keywords
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-017-5600-z
Abstract: The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO3-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected… read more here.
Keywords: interlanthanide perovskite; elastic vibrational; investigation electronic; properties interlanthanide ... See more keywords
Investigation on electronic structure and luminescence mechanism of CaF2:Eu3+ from first principles calculations
Sign Up to like & getrecommendations! Published in 2019 at "Optik"
DOI: 10.1016/j.ijleo.2018.12.173
Abstract: Abstract In this work, we present the results of theoretical calculations based on the density functional theory (DFT) of structural, electronic and optical properties of CaF2 crystal doped with Eu3+ ion. This study covers both… read more here.
Keywords: caf2 eu3; luminescence; caf2; mechanism ... See more keywords
Investigation of electronic, optical and thermoelectric properties of perovskite BaTMO3 (TM=Zr, Hf): First principles calculations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2021.161361
Abstract: Abstract The structural, electronic, optical, and thermoelectric characteristics of crystalline oxides-perovskites BaTMO3 (TM=Zr or Hf) were investigated using the all-electron full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT).… read more here.
Keywords: properties perovskite; electronic optical; thermoelectric properties; investigation electronic ... See more keywords
An investigation of electronic and optical properties of InN nanosheet by first principle study
Sign Up to like & getrecommendations! Published in 2017 at "Optics Communications"
DOI: 10.1016/j.optcom.2016.08.078
Abstract: Abstract In this work, we investigated electronic and optical properties of InN nanosheet using density function theory (DFT) implemented in Wien2k code. We calculated the dielectric function, absorption coefficient, optical conductivity, refraction index, extinction index,… read more here.
Keywords: optical properties; electronic optical; inn nanosheet; investigation electronic ... See more keywords
A Thorough Investigation of Electronic, Optical, Mechanical, and Thermodynamic Properties of Stable Glasslike Sodium Germanate under Compressive Hydrostatic Pressure: Ab Initio Study
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.3c00499
Abstract: In this paper, we have tried to elucidate the variation of structural, electronic, and thermodynamic properties of glasslike Na2GeO3 under compressive isotropic pressure within a framework of density functional theory (DFT). The result shows stable… read more here.
Keywords: thorough investigation; thermodynamic properties; investigation electronic; pressure ... See more keywords
Exfoliation of zirconium aminophosphonates: investigation into their electronic structures by ab initio calculations
Sign Up to like & getrecommendations! Published in 2020 at "New Journal of Chemistry"
DOI: 10.1039/c9nj06278e
Abstract: Recently, new structures of zirconium aminophosphonates were proposed by modifications of the synthesis of the known α-ZrP for different applications. In this work, we report a theoretical study of the structural and electronic properties of… read more here.
Keywords: exfoliation zirconium; electronic structures; zirconium aminophosphonates; investigation electronic ... See more keywords
Investigation of the electronic structure, mechanical and thermoelectric properties of novel semiconductor compounds: XYTe (X=Ti/Sc; Y= Fe/Co)
Sign Up to like & getrecommendations! Published in 2023 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp01478a
Abstract: We report the structural, mechanical, electronic, phonon, and thermoelectric properties of new XYTe (X= Ti/Sc; Y = Fe/Co) half-Heusler compounds by employing the first principles based DFT computation and Boltzmann... read more here.
Keywords: mechanical thermoelectric; structure mechanical; electronic structure; investigation electronic ... See more keywords
Theoretical investigation of electronic, vibrational, and nonlinear optical properties of 4-fluoro-4-hydroxybenzophenone
Sign Up to like & getrecommendations! Published in 2017 at "Spectroscopy Letters"
DOI: 10.1080/00387010.2017.1308381
Abstract: ABSTRACT The present study emphasizes on structural, opto-electronic, vibrational, and nonlinear properties, at the electronic structure level, on the 4-fluoro-4-hydoxybenzophenone molecule using the first principles calculation. Detailed vibrational assignments of the wavenumbers are carried out… read more here.
Keywords: electronic vibrational; investigation electronic; theoretical investigation; vibrational nonlinear ... See more keywords