Related papers: Structural stability and magnetism of FeN from fir…
The local environment of Mn atoms in stoichiometric Ni-Mn-Ga Heusler alloys was investigated using Nuclear Magnetic Resonance (NMR) and interpreted with the help of Density Functional Theory (DFT) methods. In cubic austenite, the…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
The structural and magnetic properties of ZnFe2O4 nanoparticles embedded in a non-magnetic ZnO matrix are presented. X-ray diffractograms and Transmission Electron Microscopy (TEM) images showed that the resulting samples are composed of…
The solution of the mean spherical approximation (MSA) integral equation for isotropic multicomponent dipolar hard sphere fluids without external fields is used to construct a density functional theory (DFT), which includes external fields,…
We investigated structural, magnetic and electrical properties of sputter deposited Mn-Fe-Ga compounds. The crystallinity of the Mn-Fe-Ga thin films was confirmed using x-ray diffraction. X-ray reflection and atomic force microscopy…
Heterogeneous atomic magnetic chains are built by atom manipulation on a Cu$_2$N/Cu (100) substrate. Their magnetic properties are studied and rationalized by a combined scanning tunneling microscopy (STM) and density functional theory…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
We use density functional theory within the local density approximation (LDA), LDA+U, generalized gradient approximation (GGA), GGA+U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the…
We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Iron-based layered systems are of great interest because of their ability to tune effective material parameters such as magnetic anisotropy energy (MAE). The influence of the crystallographic structure of Fe, its thickness, and the presence…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
We have performed density functional theory (DFT) calculations to characterize the energetics, and the atomic and electronic structure, of stacking faults in GaN, both in the stable hexagonal wurtzite (wz) phase and in the metastable cubic…
The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…
The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. We focus on RE-V compounds, with…
The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…
By means of density functional theory (DFT) and the generalized gradient approximation (GGA) we present a structural, electronic and magnetic study of FePt, CoPt, FeAu and FePd based L1$_0$ ordered cuboctahedral nanoparticles, with total…
The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state…