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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…
The realization of multiferroicity in 2D nanomaterials is crucially important for designing advanced nanoelectronic devices such as non-volatile multistate data storage. In this work, the coexistence of ferromagnetism and ferroelectricity…
Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the…
SrTiO$_{3}$ is an incipient ferroelectric and an exceptionally dilute superconductor with a dome-like dependence on carrier concentration. Stabilization of a polar phase through chemical substitution or strain significantly enhances the…
Modern polarization theory yields surface bound charge associated with spontaneous polarization of bulk. However, understanding polarization in nano systems also requires a proper treatment of charge transfer between surface dangling bonds.…
The interplay among structural, electronic, and magnetic properties of Fe adatoms on the surface of two-dimensional ferroelectric {\alpha}-In$_2$Se$_3$ is investigated using first-principles electronic structure calculations, with a focus…
The rheology of nanoparticle suspensions for nanoparticles of various shapes with equal mass is studied using molecular dynamics simulations. The equilibrium structure and the response to imposed shear are analyzed for suspensions of…
Since its discovery, the environmental instability of exfoliated black phosphorus (2D bP) has emerged as a challenge that hampers its wide application in chemistry, physics, and materials science. Many studies have been carried out to…
The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…
Here we report the structural, electrical and magnetic properties of Fe doped La0.7Ca0.3Mn1-xFexO3 with x = 0.0 to 1.0 prepared by conventional solid state reaction method. Simulated data on XRD shows an increase in volume with an increase…
We report a first-principle study on electronic structure and simulation of the spin-polarized scanning tunneling microscopy graphic of a benzene/Fe4N interface. Fe4N is a compound ferromagnet suitable for many spintronic applications. We…
The phase diagram of electron-doped pnictides is studied varying the temperature, electronic density, and isotropic quenched disorder strength by means of computational techniques applied to a three-orbital ($xz$, $yz$, $xy$) spin-fermion…
We present and analyze a toolbox for the controlled manipulation of ultracold polar molecules, consisting of detection of molecules, atom-molecule entanglement, and engineering of dissipative dynamics. Our setup is based on fast chemical…
We present a spatial and wave-vector resolved study of the electronic structure of micron sized ferroelectric domains at the surface of a BaTiO3(001) single crystal. The n-type doping of the BaTiO3 is controlled by in-situ vacuum and oxygen…
Nanoparticles of Ferric Chloride doped ZnS has been synthesized by simple chemical precipitation method and characterized by XRD, SEM, UV-Vis analysis, Differential Thermal Analysis, Thermo Gravimetric Analysis and Differential Scanning…
We report on the synthesis of high-quality Co-doped ZnO thin films using the pulsed laser deposition technique on (0001)-Al$_2$O$_3$ substrates performed in an oxidizing atmosphere, using Zn and Co metallic targets. We firstly optimized the…
Enhancing the performance of nanoscale ferroelectric (FE) field-effect transistors and FE capacitors for memory devices and logic relies on miniaturizing the metal electrode/ferroelectric area and reducing the thickness of the insulator.…
A power efficient and stable field emission (FE) has been reported here from Nickel Oxide nanostructures. Modification in device geometry and surface micro- (nano-) structure has been found helpful in addressing the bottlenecks in achieving…
We report first principles density functional calculations of the spontaneous polarizations, piezoelectric constants and elastic constants for the II-VI wurtzite structure ZnO, MgO and CdO. Using our self interaction corrected…
This work addresses the effect of substituting Mn$^{3+}$ by Fe$^{3+}$ at the octahedral site of TbMnO$_3$ on the magnetic phase sequence, ferroelectric and magnetoelectric properties, keeping the Fe$^{3+}$ concentration below 5%. The…