Related papers: Efficient method for magnetic structure exploratio…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
We demonstrate the feasibility of performing sufficient configurational sampling of disordered oxides directly from first principles without resorting to the use of fitted models such as cluster expansion. This is achieved by harnessing the…
We study the structural and magnetic properties of La$_{0.7}$Sr$_{0.3}$Mn$_{1-x}$Co$_x$O$_3$ ($0 \leq x \leq 1$). Rietveld refinement of X-ray Diffraction (XRD) pattern suggests phase purity of the polycrystalline samples with R$\bar{3}$c…
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
We present results of an ab-initio study of the electronic structure of 140 rare earth compounds. Specifically we predict an electronic phase diagram of the entire range of rare earth monopnictides and monochalcogenides, composed of…
We study theoretically the anisotropic magneto-Peltier effect, which was recently demonstrated experimentally. A first-principles-based Boltzmann transport approach including the spin-orbit interaction shows that Ni has a larger anisotropy…
Recent x-ray absorption experiments have demonstrated the possibility to accurately monitor the magnetism of metallic hetero-structures controlled via a time-independent perturbation caused for example by a static electric field. Using a…
Coupling between different interactions allows to control physical aspects in multifunctional materials by perturbing any of the degrees of freedom. Here, we aim to probe the correlation among structural, electronic and magnetic observables…
Perovskite structure SrMnO$_3$ is a rare example of a multiferroic material where strain-tuning and/or cation substitution could lead to coinciding magnetic and ferroelectric ordering temperatures, which would then promise strong…
The structure and magnetic properties of Mn1+xV2-xO4 (0<x<=1), a complex frustrated system, were investigated by heat capacity, magnetization, x-ray diffraction, and neutron diffraction measurements. For x<=0.3, a cubic-to-tetragonal (c >…
We compare three distinct computational approaches based on first-principles calculations within density functional theory to explore the magnetic exchange and the Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer on Pt(111),…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
We report a comprehensive neutron diffraction study of the crystal structure and magnetic order in a series of single-crystal and powder samples of SrFeO$_{3-\delta}$ in the vacancy range $0 \leq \delta \leq 0.23$. The data provide detailed…
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
The emergence of ferro- and ferrimagnetic behavior in insulating materials is uncommon, largely due to Hund's rules. Utilizing symmetry analysis, first-principles methods, and classical Monte Carlo simulations, \textcolor{black}{we report…
We present a first-principles-based many-body typical medium dynamical cluster approximation method for characterizing electron localization in disordered structures. This method applied to monolayer hexagonal boron nitride shows that the…
Magnetoelectric multiferroics are key materials for next-generation spintronic devices due to their entangled magnetic and ferroelectric properties. Spiral multiferroics possess ferroelectric polarization and are particularly promising for…
The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…
The magnetic structure is crucial in determining the physical properties inherent in magnetic compounds. We present an adequate descriptor for magnetic structure with proper magnetic symmetry and high discrimination performance, which does…