Related papers: Structural stability and magnetism of FeN from fir…
We have investigated the magnetoelectric (ME) effect in layered composite rings subjected to circumferential AC magnetic fields and DC magnetic fields in radial, axial or circumferential directions. Bilayer samples were obtained combining…
We report the use of high magnetomechanical coupling ferrites in magnetoelectric (ME) layered composites. Bilayer samples combining $(Ni_{0.973} Co_{0.027})_{1-x} Zn_x Fe_2 O_4$ ferrites ($x = 0-0.5$) synthesized by non conventional…
A series of Ni0.6-x/2Zn0.4-x/2SnxFe2O4 (x = 0.0, 0.05, 0.1, 0.15, 0.2 and 0.3) (NZSFO) ferrite composites have been synthesized from nano powders using standard solid state reaction technique. The spinel cubic structure of the investigated…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentials and subsequent refinement at the density 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…
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented…
A series of first principles calculations have been carried out in order to discuss electronic structure, phonon dynamics, structural instabilities and the nature of martensitic transformations of the Heusler alloys Ni$_2$Mn(Ga, Ge, Al) and…
We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…
Zn induced liquid metal embrittlement (LME) is a major concern in particular for advanced high strength steels, which often contain a significant amount of austenite compared to established steel grades. Using density functional theory…
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…
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 structural, electronic and the bonding properties of the Sn-BEA are investigated by using the periodic density functional theory. Each of the 9 different T-sites in the BEA were substituted by the Sn atom and all the 9 geometries were…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
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…
We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…