The feasibility analysis of growing the modified borophene on substrates: First-principles calculation
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.144154
Abstract: Abstract Based on the first-principles calculation, we construct eight modified borophene models on their corresponding substrates. Their electronic structures, the structure parameters and the binding energies are calculated. The adsorption modes of the eight modified… read more here.
Keywords: electronic structures; principles calculation; modified borophene; atoms substrate ... See more keywords
First-principles calculation of (Al,Ga) co-doped ZnO
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00426
Abstract: Abstract In this study, we present the results of (Al,Ga) co-doped ZnO at various concentrations of Ga using the Density Functional Theory (DFT) within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. The results… read more here.
Keywords: zno; principles calculation; calculation doped; first principles ... See more keywords
Ideal strengths and thermodynamic properties of W and W-Re alloys from first-principles calculation
Sign Up to like & getrecommendations! Published in 2020 at "Fusion Engineering and Design"
DOI: 10.1016/j.fusengdes.2020.111579
Abstract: Abstract First-principles calculation, quasi-harmonic approximation and thermal electronic excitation have been combined to examine ideal strengths and thermodynamic properties of W and W-Re alloys. It is found that the ideal tensile and shear strengths of… read more here.
Keywords: thermodynamic properties; properties alloys; strengths thermodynamic; principles calculation ... See more keywords
Anisotropic elasticity and thermal conductivities of (α, β, γ)-LiAlSi2O6 from the first-principles calculation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.05.040
Abstract: Abstract In this work, the first-principles calculation was employed to perform the investigations of the structural properties, elastic constants and moduli, anisotropy in elastic properties and thermal conductivities of (α, β, γ)-LiAlSi2O6. The obtained cohesive… read more here.
Keywords: conductivities lialsi2o6; principles calculation; anisotropic elasticity; thermal conductivities ... See more keywords
First-principles calculation on γ-Fe/La2O3 interface properties and austenite refinement mechanism by La2O3
Sign Up to like & getrecommendations! Published in 2021 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2020.124194
Abstract: Abstract In this paper, the interface properties and interfacial interaction were calculated by the first principle method, and the growth of γ-Fe boundary was inhibited by La2O3 so as to refine the austenite grain was… read more here.
Keywords: calculation la2o3; principles calculation; la2o3 interface; interface ... See more keywords
First-principles calculation of transition-metal Seebeck coefficients
Sign Up to like & getrecommendations! Published in 2018 at "Solid State Communications"
DOI: 10.1016/j.ssc.2018.02.018
Abstract: Abstract The Korringa–Kohn–Rostoker (KKR) method combined with the coherent potential approximation (CPA; KKR-CPA) and linear response theory is applied to first-principles calculation of the Seebeck coefficients of pure metals. The main objective is to develop… read more here.
Keywords: principles calculation; seebeck coefficients; first principles; transition metal ... See more keywords
First-Principles Calculation of Charge Transfer at the Silicon–Organic Interface
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b03275
Abstract: Organic dopants are frequently used to surface dope inorganic semiconductors to increase their functionality. In this paper, we introduce a methodology to screen out materials for optimal surface doping and predict accurately band offsets and… read more here.
Keywords: principles calculation; transfer; silicon; first principles ... See more keywords
First-principles calculation of lattice thermal conductivity and thermoelectric figure of merit in ferromagnetic half-Heusler alloy CoMnSb
Sign Up to like & getrecommendations! Published in 2020 at "Applied Physics Letters"
DOI: 10.1063/1.5143038
Abstract: Half-Heusler (HH) alloys are an important and well-studied class of thermoelectric, magnetic, and spintronic materials. However, few studies have reported on thermal conductivity of magnetic HH alloys. In this study, we have performed first-principles calculation… read more here.
Keywords: half heusler; comnsb; thermal conductivity; principles calculation ... See more keywords
First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr2IrO4
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.101.155110
Abstract: We show how an accurate first-principles treatment of the canted-anti-ferromagnetic ground state of ${\mathrm{Sr}}_{2}{\mathrm{IrO}}_{4}$, a prototypical $5d$ correlated spin-orbit coupled material, can be obtained without invoking any free parameters, such as the Hubbard $U$ or… read more here.
Keywords: calculation spin; principles calculation; spin orbital; first principles ... See more keywords
First-principles calculation of the graphene Dirac band on semi-infinite Ir(111)
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.102.195425
Abstract: We study the energy dispersion relation of the $\ensuremath{\pi}$ and ${\ensuremath{\pi}}^{*}$ bands in epitaxial monolayer graphene on a semi-infinite Ir(111) substrate by a first-principles density-functional calculation. For this purpose, we employ a realistic surface structure… read more here.
Keywords: energy; principles calculation; band; infinite 111 ... See more keywords
First-principles calculation of shift current in chalcopyrite semiconductor ZnSnP2
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.4.064602
Abstract: The bulk photovoltaic effect generates intrinsic photocurrents in materials without inversion symmetry. Shift current is one of the bulk photovoltaic phenomena related to the Berry phase of the constituting electronic bands: photo-excited carriers coherently shift… read more here.
Keywords: principles calculation; chalcopyrite semiconductor; shift current; first principles ... See more keywords