相关论文: Structural and mechanical properties of nitrogen-d…

In this work we present systematic set of measurements carried out by muon spin rotation/relaxation ($\mu^+$SR) and neutron powder diffraction (NPD) on the solid solution Na$_{\rm x}$Ca$_{1- \rm x}$Cr$_2$O$_4$. This study investigates…

Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…

Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…

This paper presents first principles calculations of paramagnetic cubic CrN$_x$ with the aim to provide deeper insight into recently published transmission electron microscopy-based study on this material. Among several types of point…

Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…

Tungsten-copper (W-Cu) compounds are widely utilized in various industrial fields due to their exceptional mechanical properties. In this study, we have developed a neural-network-based deep potential (DP) model that covers a wide range of…

We have investigated the influence of Ca ions substitution on the structural and superconducting properties of (Nd1-xCax)(Ba1.6La0.4)Cu3Oz system. Magnetization, X-ray diffraction and neutron diffraction studies have been carried out on a…

Three solid solutions of [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$, with $x$ = 0.25 (1), 0.50 (2) and 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single crystal neutron diffraction…

Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…

The phase transition in CrN epitaxial films is substantially suppressed by epitaxial constraint. Here, we propose that nitrogen (N) vacancies can be taken as a knob to regulate the phase transition of CrN(111) epitaxial films. To validate…

We investigated the chemistry of nitrogen--containing species, principally isotopomers of CN, HCN, and HNC, in a sample of pre-protostellar cores. We used the IRAM 30 m telescope to measure the emission in rotational and hyperfine…

The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated using a first-principles density-functional-theory (DFT) plus U…

Resistive and capacitive switching in capacitor metal/nanocomposite/metal (M/NC/M) structures based on (CoFeB)x(LiNbO3)100-x NC fabricated by ion-beam sputtering with metal content x $\approx$ 8-20 at. % is studied. The peculiarity of the…

First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…

Structural defects are important for both solid-state chemistry and physics, as they can have a significant impact on chemical stability and physical properties. Here, we identify a vacancyinduced pseudo-gap formation in antiferromagnetic…

Layered heterostructure materials with two different functional building blocks can teach us about emergent physical properties and phenomena arising from interactions between the layers. We report the intergrowth compounds…

The structural, electronic, mechanical and thermodynamic properties of (Ti1-xMox)2AlC (0 < x < 0.20) were explored via density functional theory. The obtained lattice constants agree well with the experimental values. The electronic band…

The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional theory (DFT) calculations. The lattice constants in good accord…

Nitrogen-bearing molecules in cold molecular clouds exhibit a range of isotopic fractionation ratios and these molecules may be the precursors of $^{15}$N enrichments found in comets and meteorites. Chemical model calculations indicate that…