Related papers: Experimental and First principle calculation of Co…
We present results of extensive theoretical studies of Co$_2$FeAl$_{1-x}$Si$_x$ Heusler alloys, which have been performed in the framework of density functional theory employing the all-electron full-potential linearized augmented…
Structural investigation on $Co_{3-x}Mn_xTeO_6$; ($0 \lt x \le 2$) solid solutions as a function of Mn concentration using Synchrotron X-ray diffraction (SXRD) and XANES measurements are presented. Phase diagram obtained from Rietveld…
The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not…
Single-phase, multi-elements (three or more) with high concentrations show exceptional tensile strength up to ~ 0.8-1.2 GPa. However, they possess a very low 0.2% yield strength (YS), i.e., they can be permanently deformed at very…
We report an ab-initio study of the stability and electronic properties of transition metal silicides in order to study their potential for high temperature thermoelectric applications. We focus on the family M5Si3 (M = Ta, W) which is…
In this work a simple concept was used for a systematic search for new materials with high spin polarization. It is based on two semi-empirical models. Firstly, the Slater-Pauling rule was used for estimation of the magnetic moment. This…
We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
Puzzling trends in surface stress were reported experimentally for Ni/W(110) as a function of Ni coverage. In order to explain this behavior, we have performed a density-functional-theory study of the surface stress and atomic structure of…
The formation of Ni(Pt)silicides on a Si(001) surface is investigated using an ab initio approach. After deposition of a Ni overlayer alloyed with Pt, the calculations reveal fast diffusion of Ni atoms into the Si lattice, which leads…
We report low-temperature measurements of the electrical resistivity of Yb(Rh1-xCox)2Si2 single crystals with 0 <= x <= 0.12. The isoelectronic substitution of Co on the Rh site leads to a decrease of the unit cell volume which stabilizes…
Orientational and positional ordering properties of liquid crystal monolayers are examined by means of Fundamental-Measure Density Functional Theory. Particles forming the monolayer are modeled as hard parallelepipeds of square section of…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
In marginally jammed solids confined by walls, we calculate the particle and ensemble averaged value of an order parameter, $\left<\Psi(r)\right>$, as a function of the distance to the wall, $r$. Being a microscopic indicator of structural…
We perform accurate investigation of stability of localized vortices in an effectively two-dimensional ("pancake-shaped") trapped BEC with negative scattering length. The analysis combines computation of the stability eigenvalues and direct…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
Two-component Bose condensates with repulsive interaction are stable when $g_{\rm \scriptscriptstyle 1} g_{\rm \scriptscriptstyle 2}<g_{\rm \scriptscriptstyle 12}^{2}$ is satisfied. By tuning the interactions, we show that the instability…
In order to combine silicon technology with the functionality of magnetic systems, a number of ferromagnetic (FM) materials have been suggested for the fabrication of metal/semiconductor heterojunctions. In this work, we present a…
The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium…