Related papers: First principles study of the solubility of Zr in …
We performed ab initio lattice-dynamics calculations of frame-cluster dodecaborides ZrB12 and LuB12. As a whole, our calculated phonon frequencies and atom-projected density of states are consistent with the results of available…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
Free energy as a function of polarization is calculated for the square-lattice $J_1$-$J_2$ Ising model for $J_2 < |J_1|/2$ using the random local field approximation (RLFA) and Monte Carlo (MC) simulations. Within RLFA, it reveals a…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
This paper presents a study of the interaction between Alfv\'en modes and zonal structures, considering a realistic ASDEX Upgrade equilibrium. The results of gyrokinetic simulations with the global, electromagnetic, particle-in-cell code…
Employing $ab$ $intito$ electronic structure calculations, we have investigated electronic and magnetic properties of the Zr-based quanternary Heusler alloys: ZrCoVIn, ZrFeVGe, ZrCoFeP, ZrCoCrBe and ZrFeCrZ (Z=In and Ga). Our $ab$ $intito$…
By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance factor very close to 1, the phonon dispersion curves of the…
Energetic particle populations in nuclear fusion experiments can destabilize Alfv\' en Eigenmodes through inverse Landau damping and couplings with gap modes in the shear Alfv\' en continua. We use the reduced MHD equations to describe the…
The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…
Theoretical analysis of the electronic structure of the high-entropy-type superconductor (ScZrNb)$_{1-x}$(RhPd)$_x$, $x \in (0.35, 0.45)$ is presented. The studied material is a partially ordered CsCl-type structure, with two sublattices,…
Li-based half-Heusler alloys have attracted much attention due to their potential applications in optoelectronics and because they carry the possibility of exhibiting large magnetic moments for spintronic applications. Due to their…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
We present a study of VO2 in the rutile and monoclinic (M1) phases by means of all-electron full-potential LMTO GW calculation. Full frequency dependence and the off-diagonal matrix elements of the self-energy are taken into account. As a…
The miscibility of Au and Li exhibits a potential application as an adhesion layer and electrode material in secondary batteries. Here, to explore alloying properties, we constructed a neural network potential (NNP) of Au-Li binary systems…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
The nature of the lattice instability connected to the structural transition and superconductivity of (Sr,Ca)$_3$Ir$_4$Sn$_{13}$ is not yet fully understood. In this work density functional theory (DFT) calculations of the phonon…
First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…
Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with…
A reconstruction technique based on the solution of the Radon transform in terms of Jacobi polynomials is used to obtain the 3D electron momentum density rho(p) from nine high-resolution Compton profiles (CPs) for a Cu0.9Al0.1 disordered…