Related papers: Magnetic tight-binding and the iron-chromium entha…
By means of ab initio calculations based on the density functional theory we investigated magnetic phase diagram of ordered FePd$_3$ alloy as a function of external pressure. Considering several magnetic configurations we concluded that the…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
The amorphous iron-germanium system ($a$-Fe$_x$Ge$_{1-x}$) lacks long-range structural order and hence lacks a meaningful Brillouin zone. The magnetization of \aFeGe is well explained by the Stoner model for Fe concentrations $x$ above the…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
Off-stoichiometric alloys based on Ni 2 MnIn have drawn attention due to the coupled first order magnetic and structural transformations, and the large magnetocaloric entropy associated with the transformations. Here we describe…
The Hubbard model has been employed successfully to understand many aspects of correlation driven physical properties, in particular, the magnetic order in itenerant electron systems. In some systems such as Heusler alloys, manganites etc.,…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
High-entropy alloys (HEAs) such as CrMnFeCoNi exhibit unconventional mechanical properties due to their compositional disorder. However, it remains a formidable challenge to estimate the local chemical-environment and magnetic effects of…
Many of the important phases observed in twisted transition metal dichalcogenide homobilayers are driven by short-range interactions, which should be captured by a local tight binding description since no Wannier obstruction exists for…
We study analytically the effect of a correlated random potential on the persistent current in a one-dimensional ring threaded by a magnetic flux $\phi$, using an Anderson tight-binding model. In our model, the system of $N=2M$ atomic sites…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We study interacting electrons in a periodic potential and a uniform magnetic field ${\bf B}$ taking the spin-orbit interaction into account. We first establish a perturbation expansion for those electrons with respect to the Bloch states…
In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
We study correlation effects and temperature dependencies in the electronic structure of thin ferromagnetic local-moment films. In a first step the Kondo-lattice model is investigated as a candidate for a proper representation of…
In the single band tight-binding approximation, we consider the transport properties of an electron in a homogeneous static electric field. We show that repeated interactions of the electron with two-level systems in thermal equilibrium…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
An extended atomistic spin model allowing for studies of the finite temperature magnetic properties of alloys is proposed. The model is obtained by extending the Heisenberg Hamiltonian via a parameterization from a first principles basis,…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…