Related papers: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…
Fast spin manipulation in magnetic heterostructures, where magnetic interactions between different materials often define the functionality of devices, is a key issue in the development of ultrafast spintronics. Although recently developed…
We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…
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,…
(NH$_4$)$_2$[FeCl$_5$(H$_2$O)], a member of the family of antiferromagnetic $A_2$[Fe$X_5$(H$_2$O)] compounds ($X$ = halide ion, $A$ = alkali metal or ammonium ion) is classified as a new multiferroic material. We report the onset of…
We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…
We have measured resonant soft x-ray diffuse magnetic scattering as a function of temperature in a positively exchange biased Co/FeF2 bilayer and analyzed the data in the distorted wave Born approximation to obtain in-plane charge and…
Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry optimization (including accounting for effects such as…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
A key requirement for the correct interpretation of high-resolution X-ray spectra is that transition energies are known with high accuracy and precision. We investigate the K-shell features of Ne, CO$_2$, and SF$_6$ gases, by measuring…
Two-dimensional (2D) materials enable new types of magnetic and electronic phases mediated by their reduced dimensionality like magic-angle induced phase transitions, 2D Ising antiferromagnets and ferromagnetism in 2D atomic layers and…
Mn$_2$Au is an important antiferromagnetic (AF) material for spintronics applications. Due to its very high N\'eel temperature of about 1500 K, some of the basic properties are difficult to explore, such as the AF susceptibility and the…
We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…
To advance the use of thermally-activated magnetic materials in device applications it is necessary to examine their behaviour on the localised scale in operando conditions. Equi-atomic FeRh undergoes a magnetostructural transition from an…
We present results from a detailed experimental investigation of LaFeAsO, the parent material in the series of "FeAs" based oxypnictide superconductors. Upon cooling this material undergoes a tetragonal-orthorhombic crystallographic phase…
The recent development of MBE techniques for growth of III-V ferromagnetic semiconductors has created materials with exceptional promise in spintronics, i.e. electronics that exploit carrier spin polarization. Among the most carefully…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
We present a density functional perturbation theory approach to estimate the transition temperature of the charge density wave transition of TiSe2. The softening of the phonon mode at the L-point where in TiSe2 a giant Kohn anomaly occurs,…
In this paper we study the thermal effective behaviour for 3D multiphase composite material consisting of three isotropic phases which are the matrix, the inclusions and the coating media. For this purpose we use an accelerated FFT-based…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…