Related papers: Site-substitution in GdMnO3 : effects on structura…
The electron-doping-driven collapse of the charge gap and staggered magnetization of the spin-orbit-assisted Mott insulator Sr$_{3}$Ir$_{2}$O$_{7}$ is explored via first-principles computational methods. In the antiferromagnetic phase, the…
The recent discovery of ferromagnetic single-layer CrI3 creates ample opportunities for studying fundamental properties of atomically-thin magnets. By using first-principles calculations and model analysis, we show that a lateral strain…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
In this paper we report the results of the synthesis and structural, transport and magnetic characterization of pure La0.5Sr1.5MnO4 (LSMO) and 5% doped samples, i.e. La0.5Sr1.5Mn0.95B0.05O4, where B = Ru, Co and Ni. It is shown that even a…
This study systematically investigates the effects of Ge, Ga, and Al doping on the mechanical and electronic properties of cubic Cr$_3$Si using first-principles density functional theory (DFT). Doping increases lattice constants from 4.50…
We have explored, computationally and experimentally, the magnetic properties of \fecob{} alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy…
Orthorhombic GdFeO$_3$ has attracted considerable attention in recent years because its magnetic structure is similar to that in the well-known BiFeO$_3$ material. We investigate electronic structure, magnetism, and optical properties of…
The 3d electronic structure and phase transition in pure and Cr doped V2O3 are theoretically investigated in relation to the 3d spin-orbit interaction and lattice distortion. A model consisting of the nearest-neighbor V ion pair with full…
The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant) [Zhu et al., Phys. Rev. Lett. 100,…
The structural and magnetic properties of transition metal-doped Mn$_3$SnC are studied with an aim to understand the effect of transition metal atom on magnetostructural properties of the antiperovskite compound. The doped…
In this paper I give a short review of some properties of the colossal magnetoresistance manganites, connected with the orbital degrees of freedom. Ions Mn{3+}, present in most of these compounds, have double orbital degeneracy and are…
We investigate the phase diagram of the \tj Model on a triangular lattice using a Variational Monte-Carlo approach. We use an extended set of Gutzwiller projected fermionic trial wave-functions allowing for simultaneous magnetic and…
The origin of the cooperative Jahn-Teller distortion and orbital-order in LaMnO3 is central to the physics of the manganites. The question is complicated by the simultaneous presence of tetragonal and GdFeO3-type distortions and the strong…
The electronic structure of the doped manganites Pr$_{1-x}$Ca$_x$MnO$_3$ was calculated by the LSDA+U method which takes into account the local Coulomb interaction between d-electrons of transition metal ions. In contrast to the standard…
We investigate the electronic structure and magnetic properties of a $J_\text{eff} = 1/2$ iridate Ca$_4$IrO$_6$ and the implications of doping electrons and holes using ab initio density functional theory. Our calculations considering…
Strontium doping transforms manganites of type La(1-x)Sr(x)MnO(3) from an insulating antiferromagnet (x=0) to a metallic ferromagnet (x>0.16) due to the induced charge carriers (holes). Neutron scattering experiments were employed to…
We have investigated the crystal structure and magnetic properties for polycrystalline samples of LaMn1-xFexO3+y, in the whole range x=0.0 to x=1.0, prepared by solid state reaction in air. All samples show the ORT-2 orthorhombic structure…
Dynamical properties of the lattice structure was studied by optical spectroscopy in ACr2O4 chromium spinel oxide magnetic semiconductors over a broad temperature region of T=10-335K. The systematic change of the A-site ions (A=Mn, Fe, Co,…
Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…
Ferrite nanocrystals are interesting material due to their rich physical properties. Here we add nonmagnetic dopants Zn and Cu to nickel ferrite nanocrystals, Ni1-xMxFe2O4 (0<=x<=1, M{\in}{Cu, Zn}), and characterize how relevant properties…