Related papers: A density functional theory study of FeAs comparin…
We have investigated the initial growth of Fe on GaAs(110) by means of density functional theory. In contrast to the conventionally used (001)-surface the (110)-surface does not reconstruct. Therefore, a flat interface and small diffusion…
The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$ eV), we investigate…
First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…
Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…
A computational study of the electronic structure and magnetic properties of Gd-pnictides is reported. The calculations were performed using a full-potential linear muffin-tin orbital (LMTO) method within the so-called LSDA+U approach,…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
The discovery of a superconducting dome in the proximity of the magnetic to paramagnetic transition in the electronic phase diagram of MnP as a function of hydrostatic pressure has renewed the interest in the magnetic properties of this…
In the iron pnictide superconductors, theoretical calculations have consistently shown enhancements of the static magnetic susceptibility at both the stripe-type antiferromagnetic (AFM) and in-plane ferromagnetic (FM) wavevectors. However,…
We present the results of x-ray scattering and muon-spin relaxation ($\mu^{+}$SR) measurements on the iron-pnictide compound FeCrAs. Polarized non-resonant magnetic x-ray scattering results reveal the 120$^\circ$ periodicity expected from…
We theoretically examine the orbital excitations coupled to the spin degree of freedom in the parent state of the iron-arsenide superconductor, based on the calculation in a five-band itinerant model. The calculated Fe $L_3$-edge resonant…
In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…
We present an approach for calculating the electronic structure and transport properties of nanoscopic conductors that takes into account the dynamical correlations of strongly interacting d- or f-electrons by combining density functional…
A simple scheme for avoiding non-spherical double counting in the combination of density func- tional theory with dynamical mean-field theory (DFT+DMFT)is developed. It is applied to total- energy calculations and structural optimization of…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
We propose a minimal model describing magnetic behavior of Fe-based superconductors. The key ingredient of the model is a dynamical mixing of quasi-degenerate spin states of Fe2+ ion by intersite electron hoppings, resulting in an effective…
The interplay between the structural and magnetic phase transitions occurring in the Fe-based pnictide superconductors is studied within a Ginzburg-Landau approach. We show that the magnetoelastic coupling between the corresponding order…