Results 11 to 20 of about 51,825 (244)
Locally self-consistent embedding approach for disordered electronic systems [PDF]
, 2019 We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model.
Chioncel, Liviu +6 more
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Spin-orbit coupling in methyl functionalized graphene [PDF]
, 2016 We present first-principles calculations of the electronic band structure and spin-orbit effects in graphene functionalized with methyl molecules in dense and dilute limits. The dense limit is represented by a 2$\times$2 graphene supercell functionalized
Fabian, Jaroslav +5 more
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Physical Review BAltermagnets are compensated magnets with unconventional $d$, $g$, and $i$-wave spin order in reciprocal space. So far the search for new altermagnetic candidates has been focused on materials in which the magnetic unit cell is identical to the non-magnetic one, i.e. magnetic structures with zero propagation vector.
Rodrigo Jaeschke-Ubiergo +4 more
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Supercell calculations in the reduced Hartree-Fock model for crystals with local defects
, 2016 In this article, we study the speed of convergence of the supercell reduced Hartree-Fock~(rHF) model towards the whole space rHF model in the case where the crystal contains a local defect.
Gontier, David, Lahbabi, Salma
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First-principles study of the lattice dynamics of Sb2S3
, 2013 We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account using a mixed-
Chua, Kun Ting Eddie +3 more
core +1 more source
Valley Hall effect in disordered monolayer MoS2 from first principles [PDF]
, 2015 Electrons in certain two-dimensional crystals possess a pseudospin degree of freedom associated with the existence of two inequivalent valleys in the Brillouin zone.
Olsen, Thomas, Souza, Ivo
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Length dependence of thermal conductivity by approach-to-equilibrium molecular dynamics
, 2016 The length dependence of the thermal conductivity over more than two decades is systematically studied for a range of materials, interatomic potentials and temperatures, by the atomistic approach-to-equilibrium molecular dynamics method (AEMD).
Cleri, Fabrizio +3 more
core +1 more source
The response of mechanical and electronic properties of graphane to the elastic strain [PDF]
, 2010 Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of graphene, and its
Cahangirov, S., Ciraci, S., Topsakal, M.
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Supercell Spectrum. Part II: A Semi-Objective Method for Radar Classification of Supercell Type
E-Journal of Severe Storms Meteorology, 2021 his paper describes a method for classifying supercells that relies partially upon a mixture of objective radar analysis and human analysis. The technique is used to ascertain the direction and distance of supercell precipitation core centroids from their updrafts.
Kyle Beatty +3 more
openaire +1 more source
, 2008 We study the changes in the Fermi surface with electron doping in the LaFeAsO$_{1-x}$F$_x$ superconductors with density-functional supercell calculations using the linearized augmented planewave (LAPW) method.
P. Blaha +3 more
core +1 more source