Related papers: Magnetic tight-binding and the iron-chromium entha…
Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major…
The Hofstadter-Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moir\'e materials. Few large-scale, numerically exact simulations exists for…
We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H$_3$S in the {\em Im}$\bar{3}${\em m} structure, stable in the range of pressure $P = 180-220$ GPa. We show that the interatomic…
The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Counterintuitive order-disorder phenomena emerging in antiferromagnetically coupled spin systems have been reported in various studies. Here we perform a systematic effective field theory analysis of two-dimensional bipartite quantum…
We study temperature induced metal-insulator transition in doped ferromagnetic semiconductors, described by s-d exchange model. The transition is a result of the mobility edge movement, the disorder being due to magnetic ions spin density…
We study the dependence of the electronic structure of iron pnictides on the angle formed by the arsenic-iron bonds. Within a Slater-Koster tight binding model which captures the correct symmetry properties of the bands, we show that the…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
A toy model for ferroic orders through entropy. As the rod/spin concentration (or the volume enclosing the ferroic rods) is variable by a tunable force conjugate to the order parameter, the model exhibits hysteresis associated to some…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
The magnetic properties of iron (spin and orbital magnetic moments, magnetocrystalline anisotropy energy) in various geometries and dimensionalities are investigated by using a parametrized tight-binding model in an $s$, $p$ and $d$ atomic…
The density of states and chemical potential as functions of temperature and filling degree of energy band were calculated. It was shown the peculiarity of concentration and temperature behavior of chemical potential is stipulated by Fermi…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
We classify Hermitian tight-binding models describing noninteracting electrons on a one-dimensional periodic lattice with two energy bands. To do this, we write a generalized Rice-Mele model with two orbitals per unit cell, including all…
The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation…
We propose a five-band tight-binding model for the Fe-As layers of iron pnictides with the hopping amplitudes calculated within the Slater-Koster framework. The band structure found in DFT, including the orbital content of the bands, is…
The model of a strongly correlated system in which periodically spaced Anderson-Hubbard centers are introduced into narrow-band metal is considered. Besides the interactions between localized magnetic moments and strong on-site Coulomb…
A detailed investigation of the structural and magnetic properties, including magnetocaloric effect, re-entrant spin-glass behavior at low temperature, and critical behavior in polycrystalline Al$_2$MnFe Heusler alloy is reported. The…
We demonstrate how exchange hardening can arise in a chemically-disordered solid solution from a first-principles statistical mechanics approach. A general mixed-basis chemical and magnetic cluster expansion has been developed, and applied…