相关论文: Electronic structure and magnetic ordering of NiN …
Influence of disorder, antisite defects, martensite transition and compositional variation on the magnetic properties and electronic structure of Mn$_2$NiGa and Mn$_{1+x}$Ni$_{2-x}$Ga magnetic shape memory alloys have been studied by using…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…
Small single crystals of Rb$_3$Ni$_2$(NO$_3$)$_7$ were obtained by crystallization from anhydrous nitric acid solution of rubidium nitrate and nickel nitrate hexahydrate. The basic elements of the crystal structure of this new compound are…
The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in-situ neutron diffraction, calorimetry and magnetization measurements. NiCoMnGa was found to adopt the…
The different crystal structures of ferromagnetic Ni$_2$MnGa have been calculated using density functional theory (DFT) with special emphasis on the modulated structures 10M and 14M. These are important for understanding the stability of…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
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 have investigated the crystal, electronic, and magnetic structure of Mn5O8 by means of state of-the-art density functional theory calculations and neutron powder diffraction (NPD) measurements. This compound stabilizes in the monoclinic…
The metal-insulator transition and the problem of d-electron delocalization are investigated in the pyrite system NiS_{2-x}Se_x under pressure using density functional theory (DFT). We test several approximations, including the generalized…
In this work, we perform first principles DFT calculations to investigate the interplay between magnetic and structural properties in Ni2MnGa. We demonstrate that the relative stability of austenite (cubic) and non-modulated martensite…
In the present work, the aspects of magnetic and structural properties of Ni-Mn-Ga alloys are described in the framework of fist-principles approach and mapped into ternary composition diagrams. The stable atomic arrangement and magnetic…
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…
Electronic structure calculations, using the charge and spin self-consistent Korringa- Kohn-Rostoker (KKR) method, have been performed for several $R$Mn$X$ compounds ($R$ = Mg, Ca, Sr, Ba, Y; $X$ = Si, Ge) of the CeFeSi-type structure. 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…
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…
Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study…
Electronic structure of NdNiO3 and YNiO3 are calculated by using LSDA+U method with rotational invariance. No orbital order on Ni sites is observed in both systems but different charge orderings. In a small distorting system NdNiO3, all Ni…
We present a spin density functional theory (DFT) study for semiconducting ScN and Mn-substituted ScN. Their structural and magnetic properties have been investigated using the all electrons augmented spherical wave method (ASW) with a…
We investigate the effects of Fe and Co substitutions on the phase stability of the martensitic phase, mechanical, electronic and magnetic properties of magnetic shape memory system Mn$_{2}$NiGa by first-principles Density functional…