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Study the electronic and magnetic properties of Mn-doped wurtzite ZnSe using first-principle calculations
The electronic and magnetic properties of the Mn x Zn 1− x Se system at various impurity atom (Mn) concentrations were investigated using first-principle...
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Structural, elastic and mechanical properties of Hf-doped TiAl2 and α-TiAl3 intermetallic compounds: first-principle calculations
In this work, structural, elastic and mechanical properties of Hf-doped TiAl 2 and α-TiAl 3 alloys up to 4 wt. % in increments of 0.5 wt. % have been...
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Electrical and optical properties of PbSe/PbTe heterostructures containing vacancies, do**, and alloys using first-principle calculations
AbstractDue to the increasing applications of heterostructures in recent years, in this work, a lead salt interface by PbSe and PbTe compounds...
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First-Principle Study of the Magnetic Properties of Fe-, Ru-, Os-, Co-, and Ni-Substituting Silicone
Based on first-principle calculations using density functional theory, the effects of alternate substituting of Fe, Ru, Os, Co, and Ni on the...
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Theoretical Study of Half-Heusler CsXAs (X = Ca, Sr, and Ba) from First Principle Calculations
The structural, electronic, optical, and thermoelectric properties of Cs-based CsXAs ( X = Ca, Sr, Ba) cubic compounds have been studied through...
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First-principle calculations to investigate the structural, elastic, electronic and thermodynamic properties of the multiferroic material YMnS3
The structural, elastic, electronic and thermodynamic properties of multiferroic ternary sulfide perovskite YMnS 3 were predicted by using the density...
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Prediction of the pressure-induced phase transition, mechanical properties, and electronic structures for ScB4 via first principle calculations
The structural phase transition, phase stability, mechanical properties, and electronic structures of ScB 4 are investigated in the pressure range of...
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Pressure-dependent phase diagrams and elastic properties of TixCo1−x: first-principle and Monte-Carlo calculations
We investigated (using Monte-Carlo and first-principle calculations) the effect of pressure on the phase diagrams and elastic properties of Ti x Co 1− x ...
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Theoretical investigation of magnesium compositional variation of structural and optoelectronic properties of wurtzite MgxZn1−xSe ternary alloys through first-principle calculations
First-principle calculations are carried out to explore magnesium composition-dependent structural and optoelectronic features of wurtzite Mg x Zn 1− x Se...
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First principle study of gravitational pressure and thermodynamics of FRW universe
We make a first principle study of gravitational pressure in cosmic thermo- dynamics. The pressure is directly derived from the unified first law, in...
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First-Principle Calculations to Investigate the Elastic, Thermoelectric, and Electronic Performances of XRhSn (X = V, Nb, Ta) Half-Heusler Compounds
Half-Heusler alloy is an excellent thermoelectric material. In our studies, we studied and compared the elastic, electronic, and thermoelectric...
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The influence of chiral arrangement in the magnetocaloric and thermoelectric properties of the intermetallic CeMn2Si2 compound: a first-principle and Monte Carlo simulation
Based on the first-principle calculations, we examine the effect of the ferromagnetism and Dzyaloshinskii–Moriya interaction (DMI) for CeMn 2 Si 2 -sandwi...
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First-principle studies of twisted bilayer black phosphorus
Black phosphorus is an intriguing material with intrinsic anisotropy induced by its unique puckered honeycomb structure. In bilayer or multi-layer...
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Band structure study of pure and doped anatase titanium dioxide (TiO2) using first-principle-calculations: role of atomic mass of transition metal elements (TME) on band gap reduction
The titanium dioxide (TiO 2 ) semiconductor's wide band gap property restricts its application in a variety of fields. To ensure cost-effectiveness and...
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A first principle study of structural and optoelectronic properties of monolayer PdPtX4 (X = Se, Te)
In this study, we have used first-principles calculations to investigate the structural and optoelectronic properties of a monolayer PdPtX 4 (X = Se,...
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Structural, Electronic, and Magnetic Properties of 3d Transition Metal–Doped BP Nanotubes by First Principle Calculations
The structural, electronic, and magnetic properties of 3d transition metal (TM) (TM = V, Cr, Mn, Fe, Co, Ni, and Cu)–doped boron phosphide nanotubes...
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First Principle Calculation of Magnetic Properties of Doped Mn:ZnGa2S4
The magnetic properties of Mn -doped ZnGa 2 S 4 compound have been investigated using the first principle calculations within density functional theory....
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First-principle investigation of LiSrX (X=P and As) half-Heusler semiconductor compounds
Based on density functional theory, the structural and physical properties of LiSrX (X=P and As) half-Heusler semiconductor compounds have been...
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First-principle analysis of optical and thermoelectric properties in alkaline-based perovskite compounds AInCl3 (A = K, Rb)
This study utilized density functional theory (DFT) within Wien2K code to assess the physical characteristics of cubic halide perovskites AInCl 3 ...
