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Electronic and magnetic properties of the heavily H-doped LaFeAsO$_{1-x}$H$_x$ $(x\sim0.5 )$ were studied in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). We found a…
We investigate energetically favorable structures of ABO$_2$N oxynitrides as functions of pressure and strain via swarm-intelligence-based structure prediction methods, DFT lattice dynamics and first-principles molecular dynamics. We…
We report on the perpendicular magnetic anisotropy (PMA) behavior of heavy metal (HM)/ Fe alloy/MgO thin film heterostructures after an ultrathin HfO2 passivation layer is inserted between the Fe alloy and the MgO. This is accomplished by…
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The materials…
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are discovered to be thermodynamically stable at…
Solid solutions of (1-x)LaFeO3-(x)PbTiO3 (0<x<1) have been prepared by conventional solid-state reaction. These complex perovskites have been studied by means of X-ray (XRPD) and neutron powder (NPD) diffraction, complemented with…
Recent development in two-dimensional (2D) magnetic materials have motivated the search for new van der Waals magnetic materials, especially Ising-type magnets with strong magnetic anisotropy. Fe-based MPX3 (M = transition metal, X =…
For decades it has been a well-known fact that among the few ferroelectric compounds in the perovskite family namely BaTiO3, KNbO3, PbTiO3 Na1/2Bi1/2TiO3 the dielectric and piezoelectric properties of BaTiO3 is considerably higher than the…
Compounds with distorted perovskite structure of the 4-f and 3-d transition metals with the common formula LnTO3 (where Ln is rare-earth element, T is an element from the Fe group) are the most multifold binary oxides of these two groups…
The crystal structure of CH3NH3PbBr3 perovskite has been investigated under high-pressure by synchrotron-based powder X-ray diffraction. We found that after the previously reported phase transitions in CH3NH3PbBr3 (Pm-3m->Im-3->Pmn21),…
We investigate the electronic structure of americium (Am) across its four experimentally confirmed high-pressure phases Am-I (P63/mmc), Am-II (Fm-3m), Am-III (Fddd), and Am-IV (Pnma) up to 100 GPa, using density functional theory combined…
The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…
Pressure induced phase transitions of MIAgIIF3 perovskites where M = K, Rb, Cs, have been predicted theoretically for the first time for pressures up to 100 GPa. The sequence of phase transitions for M = K and Rb consists of an orthorhombic…
Due of its polymorphism, Mn$_2$FeSbO$_6$ can be synthesized at high pressures and temperatures as a ferrimagnetic ilmenite or an antiferromagnetic perovskite. The structural phase transformation is discussed in detail, and magnetic…
We report the time dependent response of electrical resistivity in the non-magnetic perovskite oxide NdNiO$_3$ in its phase separated state and provide a physical explanation of the observations. We also model the system and do an accurate…
It is well known that if a crystal structure has no inversion symmetry, it may allow for Dzyaloshinskii-Moriya magnetic interactions, operating between different crystallographic unit cells, which in turn should lead to the formation of…
The magnetic properties of the double perovskite oxide $Sr_{2}$FeMo$O_{6}$ are analyzed using a mixed-spin Ising model with spins $\left( \frac{1}{2},\frac{5}{2}\right) $ in the presence of a random crystal field $\Delta$ and exchange…
Strong spin-orbit coupled 5d transition metal based ABO3 oxides, especially iridates, allow tuning parameters in the phase diagram and may demonstrate important functionalities, for example, by means of strain effects and symmetry-breaking,…
Multiferroic materials, in which ferroelectric and magnetic ordering coexist, are of fundamental interest for the development of novel memory devices that allow for electrical writing and non-destructive magnetic readout operation. The…
The advancement of spin-based devices as a replacement for CMOS technology demands lower spin-switching energy in ferromagnetic (FM) materials. Ferroelectric (FE) materials offer a promising avenue for influencing FM properties, yet the…