Related papers: Influence of interstitial Mn on local structure an…
MnSi has been extensively studied for five decades, nonetheless detailed information on the Fermi surface (FS) symmetry is still lacking. This missed information prevented from a comprehensive understanding the nature of the magnetic…
High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown that the interstitials can have a…
Theoretical and experimental investigation of the electronic and magnetic structure of transition metal atoms on an insulating interface with a metallic substrate at low temperatures is quite challenging. In this paper, we show a density…
Using a combination of density-functional perturbation theory and the itinerant coherent potential approximation, we study the effects of atomic relaxation on the inelastic incoherent neutron scattering cross sections of disordered…
We investigate relative stability, structural properties and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn$_{2}$NiGa by means of density functional theory. We observe that the instability in the…
We report electronic and magnetic structure of arsenic-doped manganese clusters from density-functional theory using generalized gradient approximation for the exchange-correlation energy. We find that arsenic stabilizes manganese clusters,…
Mn is used as a dopant to improve the electromechanical properties of perovskite oxides. We elucidate the role of Mn defects and associated vacancies on the electronic, atomic and ferroelectric properties of BaTiO$_3$. Using density…
Recent studies on superconductivity in NbSe$_2$ have demonstrated a large anisotropy in the superconducting critical field when the material is reduced to a single monolayer. Motivated by this recent discovery, we use density functional…
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…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
A possible explanation is given for the anomalous $T^{3/2}$ temperature dependence of the electrical resistivity of MnSi, which is observed in the high-pressure paramagnetic state. The unusual Fermi surface of MnSi includes large open…
Magnetoresistance measurements on the magnetic semiconductor (In,Mn)Sb suggest that magnetic scattering in this material is dominated by isolated Mn$^{2+}$ ions located outside the ferromagnetically-ordered regions when the system is below…
The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…
We study the influence of the isovector-scalar meson on the spinodal instabilities and the distillation effect in asymmetric non-homogenous nuclear matter under strong magnetic fields, of the order of $10^{18}-10^{19}$ G. Relativistic…
The Mn(Bi$_{1-x}$Sb$_x$)$_2$Te$_4$ series is purported to span from antiferromagnetic (AF) topological insulator at x = 0 to a trivial AF insulator at x = 1. Here we report on neutron diffraction and inelastic neutron scattering studies of…
Sequences based on the Distant Dipolar Field (DDF) have shown great promise for novel spectroscopy and imaging. Unless spatial variation in the longitudinal magnetization, M_{z}(s), is eliminated by relaxation, diffusion, or spoiling…
Experiments showed that solute Mn in bcc iron is in antiferromagnetic (AFM) coupling with iron neighbours below 2 at.% Mn, but is in ferromagnetic (FM) coupling at higher concentrations. Surprisingly, although Mn is an important alloying…
Using first-principles calculations in combination with special quasirandom structure and occupation control matrix methods, we study the magnetic ordering and the effect of pressure on manganese sulfide polymorphs. At ambient conditions,…
Doped transition-metal dichalcogenides monolayers exhibit exciting magnetic properties for the benefit of two-dimensional spintronic devices. Using density functional theory (DFT) incorporating Hubbard-type of correction (DFT$+U$) to…
Superconductor$-$ferromagnetic-insulator heterostructures are paradigmatic systems for studying the mutual influence of superconductivity and magnetism via proximity effects. In particular, spin-split superconductivity is realized in such…