相关论文: Prediction of Ferromagnetic Ground State of NaCl-t…
CrN is observed to undergo a paramagnetic to antiferromagnetic transition accompanied by a shear distortion from cubic NaCl-type to orthorhombic structure. Our first-principle plane wave and ultrasoft pseudopotential calculations confirm…
In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations…
We analyze the phase diagram for a system of weakly-coupled electrons having an electron- and a hole-band with imperfect nesting. Namely, both bands have spherical Fermi surfaces, but their radii are slightly different, with a mismatch…
Experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculations we have studied formation and stability of high-pressure…
The ground state of the ring-shape magnetic nanoparticle is studied. Depending on the geometrical and magnetic parameters of the nanoring, there exist different magnetisation configurations (magnetic phases): two phases with homogeneous…
Performing an exact diagonalization of the effective spin problem, a ferromagnetic ground state of kinetic origin is shown to emerge in a system of $N$ strongly correlated electrons on a $L$-site ring ($L > N$). This phenomenon is brought…
We introduce new type of ferromagnets, CaN and SrN, which were designed using first-principles calculations. These are half-metallic ferromagnets and they have magnetic moments of 1 $\mu_{\rm B}$ per chemical formula unit. Out of the…
Using first-principles density functional calculations, we study the possible phases of CeMnNi$_{4}$ and show that the ground state is ferromagnetic. We observed the hexagonal phase to be lowest in energy whereas experimentally observed…
We report on the metalorganic chemical vapor deposition (MOCVD) of GaN:Fe and (Ga,Fe)N layers on c-sapphire substrates and their thorough characterization via high-resolution x-ray diffraction (HRXRD), transmission electron microscopy…
We examine electronic states of antiferromagnetic phase in iron pnictides by mean-field calculations of the optical conductivity. We find that a five-band model exhibiting a small magnetic moment, inconsistent with the first-principles…
We investigate the pressure phase diagram of FeTe, predicting structural and magnetic properties in the normal state at zero temperature within density functional theory (DFT). We carefully examined several possible different crystal…
It is shown that a homogeneous two-component Fermi gas with (long range) dipolar and short-range isotropic interactions has a {\em ferro-nematic} phase for suitable values of the dipolar and short-range coupling constants. The ferro-nematic…
In europium-based iron pnictides superconducting Fe-planes can be influenced by a Zeeman field originated from the neighboring Eu-planes. The field tends to induce spin-density waves with a ferromagnetic average which coexists with the…
In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional…
Electronic structure calculation were used to predict a new material for spintronic applications. Co2Mn0.5Fe0.5Si is one example which is stable against on-site correlation and disorder effects due to the position of the Fermi energy in the…
The paper discusses the magnetic state of zeta phase of iron nitride viz. $\zeta$-Fe$_2$N on the basis of spin polarized first principles electronic structure calculations together with a review of already published data. Results of our…
The electronic bandstructure and the Fermi surfaces of ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+U method. As assuming several kinds of the ground state to describe the 4f electronic state, we propose a fully orbital- and…
The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic instability. Large enhancement of the…
The paper presents a computational study of the ground-state magnetic phases of a selected bilayer graphene nanoflake in external electric field and magnetic field. The electric field has parallel and perpendicular component while the…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…