相关论文: Long-range antiferromagnetic interactions in ZnFe2…

We suggest a possible origin of noncollinear magnetic textures in ferromagnets (FMs) with the $D_{3h}$ point group symmetry. The suggested mechanism is different from the Dzyaloshinskii-Moriya interaction (DMI) and its straightforward…

The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient…

We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…

We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…

The interlayer coupling between (Ga,Mn)As ferromagnetic layers in all-semiconductor superlattices is studied theoretically within a tight-binding model, which takes into account the crystal, band and magnetic structure of the constituent…

We reanalyze the condition for metallic ferromagnetism in the framework of the tight-binding approximation and investigate the consequences of the inter-site Coulomb interactions using the Hartree-Fock approximation. We first consider a…

The QS$GW$ method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, $I\bar{4}2d$, structure MnGeP$_2$. The material is found to be an antiferromagnetic semiconductor with…

Cu$_2$Fe$_2$Ge$_4$O$_{13}$ is a bicomponent compound that consists of Cu dimers and Fe chains with separate energy scale. By inelastic neutron scattering technique with high-energy resolution we observed the indirect Fe - Fe exchange…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

In the derivation of low-energy effective models for solids targeting the bands near the Fermi level, the constrained random phase approximation (cRPA) has become an appreciated tool to compute the effective interactions. The Wick-ordered…

Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…

One of the signatures of the face-centered cubic (fcc) antiferromagnet as a typical example of a geometrically frustrated system is the large ground state degeneracy of the classical nearest neighbor and next-nearest neighbor Heisenberg…

We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…

The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…

Two-dimensional interacting electrons exposed to strong perpendicular magnetic fields generate emergent, exotic quasiparticles phenomenologically distinct from electrons. Specifically, electrons bind with an even number of flux quanta, and…

We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of…

Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…

A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…

We compute the renormalization group flow of the long-ranged electron-electron interaction at the Gross-Neveu quantum critical point between the semimetal and the excitonic insulator in graphene, perturbatively in the small parameter…