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Electronic Structure and Half-Metallicity in the Zr2RuZ (Z = Ga, In, Tl, Ge, Sn, and Pb) Heusler Alloys
The electronic structures, magnetic properties and half-metallicity in Zr 2 RuZ (Z = Ga, In, Tl, Ge, Sn, and Pb) alloys with AlCu 2 Mn- and CuHg 2 Ti-type...
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First-principles study of electronic structure and magnetic properties of SrTi1-xMxO3 (M = Cr, Mn, Fe, Co, or Ni)
We used first-principles calculations to conduct a comparative study of the structure and the electronic and magnetic properties of SrTiO 3 doped with...
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Ordered Phases in Fe-Si Alloys: A First-Principles Study
It is known that the formation of ordered phases causes the brittleness of electrical steels. We employed first-principles method in order to examine...
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Pressure-induced superconducting ternary hydride H3SXe: A theoretical investigation
In general, heavy elements contribute only to acoustic phonon modes, which are less important for the superconductivity of hydrides. However, it was...
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Epitaxial growth of highly strained antimonene on Ag(111)
The synthesis of antimonene, which is a promising group-V 2D material for both fundamental studies and technological applications, remains highly...
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Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe3
The electronic structures and magnetic properties of strained monolayer MnPSe 3 are investigated systematically via first-principles calculations. It...
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Work function of bismuth telluride: First-principles approach
First-principles approach is demonstrated to calculate the work function of Bi 2 Te 3 . The reference potential and the vacuum energy levels are...
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Theoretical studies of superconductivity in doped BaCoSO
We investigate superconductivity that may exist in the doped BaCoSO, a multi-orbital Mott insulator with a strong antiferromagnetic ground state. The...
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First-principles investigation of quantum transport in GeP3 nanoribbon-based tunneling junctions
Two-dimensional (2D) GeP 3 has recently been theoretically proposed as a new low-dimensional material [ Nano Lett. 17(3), 1833 (2017)]. In this...
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Hybrid-density functional theory study on the band structures of tetradymite-Bi2Te3, Sb2Te3, Bi2Se3, and Sb2Se3 thermoelectric materials
The low-energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density...
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Structural effects of substitutional impurities on MoO3 bilayers: A first principles study
Energy band-gap engineering via impurity intercalation into the 2-D MoO 3 bilayer lattice has been studied using density functional theory...
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First-principles calculation the electronic structure and the optical properties of Mn-decorated g-C3N4 for photocatalytic applications
The electronic structure and the optical properties of Mn-decorated graphitic carbon nitride (g-C 3 N 4 ) were investigated using the density functional...
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High-efficiency diphenylsulfon derivative-based organic light-emitting diode exhibiting thermally-activated delayed fluorescence
A novel thermally-activated delayed fluorescence (TADF) material with diphenyl sulfone (DPS) as an electron acceptor and 3,6-dimethoxycarbazole...
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Ab-initio study of pressure effects and hydrogen impurity in HgO
Through ab-initio pseudopotential calculations, we investigated the deformation potential of HgO semiconductors and the structural stabilities of...
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Theoretical Simulation of isocyanate (NCO) adsorption on the Ag(001) surface
The adsorption of isocyanate (NCO) on a Ag (001) surface with different coverages [θ = 0.25, 0.50, 0.75 and 1.00 monolayer (ML)] is studied by using...
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Dominant ferromagnetic coupling over antiferromagnetic in Ni doped ZnO: First-principles calculations
The low magnetic moment (MM) in diluted magnetic semiconductors (DMS) at low impurity do** levels has triggered considerable research into...
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Prediction of the band structures of Bi2Te3-related binary and Sb/Se-doped ternary thermoelectric materials
Density functional calculations are performed to study the band structures of Bi 2 Te 3 -related binary (Bi 2 Te 3 , Sb 2 Te 3 , Bi 2 Se 3 , and Sb 2 Se 3 ) and...
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First-principles study of structural, elastic, and electronic properties of CeB6 under pressure
We performed a first-principles study of the electronic, elastic, and thermal properties of the rareearth hexaboride CeB 6 using the local density...