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We theoretically propose a new route to control magnetic and topological orders in a broad class of insulating magnets with a DC electric field. We show from the strong-coupling expansion that magnetic exchange interactions along the…
We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
The dynamical mean-field theory (DMFT) is employed to study the Mott transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
Using the real-space Hartree Fock approximation, the magnetic phase diagram of a five-orbital Hubbard model for the iron-based superconductors is studied varying the electronic density $n$ in the range from 5 to 7 electrons per transition…
We review recent progress in our theoretical understanding of strongly correlated fermion systems in the presence of disorder. Results were obtained by the application of a powerful nonperturbative approach, the Dynamical Mean-Field Theory…
We performed comparative analysis for DFT+$U$ functionals to better understand their applicability to non-collinear magnetism. Taking LiNiPO$_4$ and Sr$_2$IrO$_4$ as examples, we investigated the results out of two formalisms based on…
The microscopic origin of metamagnetism and metamagnetic transitions in strongly anisotropic antiferromagnets is investigated within a quantum mechanical theory of correlated electrons. To this end the Hubbard model with staggered…
The exploration of multi-principal-component alloys (MPCAs) as potential functional materials in research is still in its early phase, with most studies centred on their potential application as structural materials. Magnetic materials…
We study a two-component mixture of fermionic dipoles in two dimensions at zero temperature, interacting via a purely repulsive $1/r^3$ potential. This model can be realized with ultracold atoms or molecules, when their dipole moments are…
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated using a first-principles density-functional-theory (DFT) plus U…
We discuss a new technique of studying magnetic fields in diffuse astrophysical media, e.g. interstellar and intergalactic gas/plasma. This technique is based on the angular momentum alignment of atoms and ions in their ground or metastable…
We consider an alternative to the usual spin glass paradigm for disordered magnetism, consisting of the previously unstudied combination of frustrated magnetic interactions and pseudo-dipolar disorder in spin positions. We argue that this…
Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its unusual Ising-type magnetic order and possible applications…
We study the structural, electronic and vibrational properties of single-layer 1TNbSe$_2$ from first principles. Within the generalized gradient approximation, the 1T polytype is highly unstable with respect to the 2H. The DFT+U method…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…