Related papers: Structurally driven metamagnetism in MnP and relat…
We report the magnetic changes from canted antiferromagnetic to ferromagnetic orderings in anti-115-type MnPt$_{5-x}$Pd$_x$P ($x$ = 1, 2, 2.5, 3, 4, and 5) and the discovery of a new rare-earth-free ferromagnet, MnPd$_5$P by both…
The magnetic phase diagram of the Mn-based semi-Heusler alloys is determined at T=0 using first-principles calculations in conjunction with the frozen-magnon approximation. We show that the magnetism in these systems strongly depends on the…
We report on a density functional theory study demonstrating the coexistence of weak ferromagnetism and antiferroelectricity in boron-deficient MgB6. A boron vacancy produces an almost one dimensional extended molecular orbital, which is…
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…
Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid state materials. MnPt5P, a new derivative of the rare-earth-free ferromagnetic MnPt5As, was discovered and is presented in this work. MnPt5P…
We present results of a density functional theory study of MnO in the wurtzite structure. Our motivation is provided by recent experiments reporting ferromagnetism in Mn-doped wurtzite structure ZnO. We find that wurtzite MnO a) is not…
The question whether the Anderson-Mott localisation enhances or reduces magnetic correlations is central to the physics of magnetic alloys. Particularly intriguing is the case of (Ga,Mn)As and related magnetic semiconductors, for which…
The in-plane correlation lengths and magnetic disorder of magnetic domains in a transition metal multilayer have been studied using neutron scattering techniques. A new theoretical framework is presented connecting the observed scattering…
Motivated by the observation of ferromagnetism in carbon foams, a massive search for (meta)stable disorder structures of elemental carbon is performed by a generate and test approach. We use the Density Functional based program SIESTA to…
We propose a kinetic theory of transport in metals embedded with ferromagnetic nanoclusters, describing the dependence of the form of magnetoresistance on anisotropy characteristics of the ensemble of clusters and the influence of the…
While most calculations on the properties of the ferromagnetic semiconductor GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn$_{Ga}$), we investigate here whether alternate lattice sites are favored and what the magnetic…
We report x-ray total scattering and pair distribution function (PDF) studies of the structural relaxation around interstitial manganese (Mn$_i$) in ferromagnetic Mn$_{1+\delta}$Sb ($0.03 \le \delta \le 0.23$) alloys, guided by density…
We consider some general aspects of dependence of magneto-conductivity on a magnetic field in metals having complicated Fermi surfaces. As it is well known, a nontrivial behavior of conductivity in metals in strong magnetic fields is…
One important aspect of the magneto-structural transition in MnCoGe and related materials is the reduction in saturation magnetization from the orthorhombic to the hexagonal phase. Here, by combining an element specific magnetization probe…
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…
A model for magnetoresistance in positionally disordered organic materials is presented and solved using percolation theory. The model describes the effects of spin flips on hopping transport by considering the effect of spin dynamics on an…
Using first principles calculations, we analyze structural and magnetic trends as a function of charge doping and pressure in BaFe$_2$As$_2$, and compare to experimentally established facts. We find that density functional theory, while…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
We study the electronic states of the magnetically ordered Mn3Pt alloy within the density functional theory. Mn3Pt has been believed that one third of Mn atoms have no magnetic moment in an antiferromagnetic phase (so-called the F-phase)…
Recent experiments reported giant magnetoresistance at room temperature in LaOMnAs. Here a density functional theory calculation is performed to investigate magnetic properties of LaOMnAs. The ground state is found to be the G-type…