Related papers: Structural, electronic and optical characterizatio…
By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of…
We report a facile `metric' for the identification of structurally and dynamically (positive definite phonon structure) stable inorganic compounds. The metric considers charge-imbalance within the local substructures in crystalline…
High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges in synthesis and handling. We report the first Raman…
We investigate the electronic structure of the highly anisotropic $\beta$ phase of metallic plutonium, within the combination of density functional theory (DFT) and dynamical mean field theory (DMFT). Its crystal structure gives rise to…
Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…
First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…
The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…
The results of fabrication and characterization of atomic structure of nanocrystalline thin layers of Y2O3 in cubic and monoclinic phases is reported. Experimental data demonstrate crystalline ordering in nanocrystalline films with average…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
Ba(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ (BFN) ceramics are considered to be promising for technological applications owing to their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy over the…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
The elastic, electronic and optical properties of MNNi3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected,…