Related papers: Efficient method for magnetic structure exploratio…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
For accurate first-principles computations of exchange coupling constants $J_{ij}$ by the Liechtenstein method with localized basis sets, we developed a scheme using the single-site orthogonalization (SO). In contrast to the non-orthogonal…
Theoretical prediction of the 2nd-order magnetic transition temperature (TM) used to be arduous. Here, we develop a first principle-based, fully automatic structure-to-TM method for two-dimensional (2D) magnets whose effective Hamiltonians…
The structural transitions, magnetic properties, and electronic structures of Co(Fe)-doped MnNiSi compounds are investigated by x-ray powder diffraction (XRD), differential scanning calorimetry (DSC), magnetic measurements, and…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…
We demonstrate that the magnetic nanoskyrmion lattice on the Fe monolayer on Ir(111) and the positions of the Fe atoms can be resolved simultaneously using magnetic exchange force microscopy. Thus, the relation between magnetic and atomic…
Despite its great technological importance, the magnetoelectric (ME) couplings in \BF are barely understood. By using a first-principles approach, we uncover the {\it dynamic} ME couplings of the long-range spin-cycloid in BiFeO$_3$. Based…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…
Given the scarcity of experimentally confirmed magnetic structures, the reliable prediction of magnetic ground states is crucial; however, it remains a long-sought challenge because of the complex magnetic potential energy landscape. Here,…
We present results of a density functional theory study of MnO in the wurtzite structure. Our motivation is provided by recent experiments reporting ferromagnetism in Mn-doped wurtzite structure ZnO. We find that wurtzite MnO a) is not…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
We study the behavior of the magnetization and the magnetic susceptibility of molecular magnets with complex bridging structure. Our computations are based on a post-Hartree-Fock method accounting for the intricate network of interatomic…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…
The recent development in the field of 2D magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on Density Functional…
We investigated the reliability and applicability of so-called magnetic force linear response method to calculate spin-spin interaction strengths from first-principles. We examined the dependence on the numerical parameters including the…
The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of…