Search Results - "Ghebouli, B."
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Ab-initio Study of structural, elastic, electronic and optical properties of hexahalometallate single crystals K2XBr6(X = Se, Pt)
Published in Scientific reports (18-05-2022)“…Some physical properties of hexahalometallate K 2 XBr 6 (X = Se, Pt) were computed in the zinc blend structure using GGA-PBESOL. The cell constant of K 2 SeBr…”
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Prediction study of the structural, elastic, electronic, dynamic, optical and thermodynamic properties of cubic perovskite BiGaO3
Published in Bulletin of materials science (01-09-2022)“…Some fundamental physical properties of BiGaO 3 were investigated under pressure and temperature effect using GGA and LDA. The effect of orientation on Debye…”
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Effect of functional on structural, elastic stability, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels
Published in Bulletin of materials science (18-05-2024)“…Effect of functional on structural, elastic, optoelectronic and thermoelectric characteristics of semiconducting MgX 2 Se 4 (X = Lu, Y) spinels has been…”
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First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite
Published in Physica. B, Condensed matter (15-04-2011)“…The structural, elastic, electronic, optical and thermal properties of the semiconductor perovskite CsPbCl3 were investigated using the pseudo-potential plane…”
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Study of the Structural, Elastic, Electronic and Optical Properties of the Ternary Acetylides A2MC2 (A = Na, K) and (M = Pb, Pt)
Published in Journal of the Korean Physical Society (01-11-2019)“…We studied the ternary acetylides A 2 MC 2 (A = Na, K) and (M = Pb, Pt) with trigonal structures by using the density functional theory (DFT) as implemented in…”
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Prediction study of structural, electronic and optical properties of 4C16H10Br2O2 Bis (m-bromobenzoyl) methane crystals
Published in Biochemistry and biophysics reports (01-03-2024)“…By first-principles calculations with density functional theory and a pseudopotential approach, the structural, electronic, and optical properties of the…”
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Effect of temperature and glass content on crystalline phases in porcelain sintered with recovered automotive glass
Published in Heliyon (01-12-2023)“…In the pursuit of sustainable porcelain production, this research examines the potential of using recovered automotive glass as a substitute for traditional…”
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Crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites
Published in Results in physics (01-01-2024)“…•The calculated lattice constants of Cs2MCl6 (M = Se, Sn, Te and Ti) agree well with those of experiments to within 1.3 to 3 %.•The studied double perovkites…”
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Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A=Li, Na, K and Rb): An ab initio study
Published in Computational materials science (01-01-2014)“…•Elastic and optical properties of ACuO materials have been predicted.•Additional data about electronic properties have provided.•Pressure dependences of…”
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Theoretical study of the structural, elastic, electronic and optical properties of XCaF3 (X = K and Rb)
Published in Solid state sciences (01-05-2015)“…The PLANE WAVE pseudo-potential method within density functional theory (DFT) has been used to investigate the structural, elastic, electronic and optical…”
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Structural, electronic and optical properties of the anhydrous orthorhombic 2C14H12Br2S3Bis (2-Bromobenzyl) trisulfide crystals
Published in Journal of materials research and technology (01-05-2022)“…The C14H12Br2S3 molecule has twofold imposed crystallographic symmetry in the solid state. 2C14H12Br2S3Bis (2-Bromobenzyl) trisulfide in the orthorhombic…”
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The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties
Published in Chemical physics impact (01-12-2022)“…The functionals mBJ-LDA and mBJ-GGA result in high band gaps. BiGaO3 contains covalent bonds due to the mixing of O 2p states with the Bi and Ga s,p states…”
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Structural, electronic, optical and thermodynamic properties of SrxCa1-xO, BaxSr1-xO and BaxCa1-xO alloys
Published in Journal of alloys and compounds (01-02-2011)Get full text
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Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb2SiC
Published in Solid state communications (01-03-2011)Get full text
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Structural, elastic, thermoelastic and electronic properties of M2O3 (M = Cr, Fe, Al) compounds: Experimental and theoretical study
Published in Results in physics (01-03-2019)“…•The electronic density of states at the Fermi level in Fe2O3 is greater than those Cr2O3 and Al2O3.•The Fe2O3 has metallic material behaviour.•The presence of…”
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Structural and electrical properties of evaporated Fe thin films
Published in Applied surface science (01-06-2011)“…► Evaporated Fe thin films in the 76–431 nm thickness range. ► The surface morphology, the structural and electrical properties are investigated. ► The effect…”
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Theoretical prediction of the structural, elastic, electronic and optical properties of Zr3N4 and Hf3N4 compounds
Published in Solid state sciences (01-07-2011)“…The structural, elastic, electronic and optical properties of the cubic M3N4 (M = Zr, and Hf) have been studied for different pressure. The computational…”
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First-principles study of structural, elastic, electronic and optical properties of perovskites XCaH3 (X = Cs and Rb) under pressure
Published in Solid state sciences (01-04-2010)Get full text
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Theoretical studies of structural, elastic, electronic and lattice dynamic properties of AlxYyB1−x−yN quaternary alloys
Published in Physica. B, Condensed matter (01-07-2011)“…A theoretical study on the structural, elastic, electronic and lattice dynamic properties of AlxYyB1−x−yN quaternary alloys in zinc-blend phase has been…”
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