Related papers: Electronic structure study of YNbTiO$_6$ vs. CaNb$…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
A low concentration of cobalt clusters with a fcc structure and containing almost one thousand atoms are embedded in two different metallic matrices: platinum and niobium. Samples have been prepared using a co-deposition technique. Cobalt…
We fabricate high-quality c-axis oriented epitaxial YBa$_2$Cu$_3$O$_{7-x}$ films with 15% of yttrium atoms replaced by terbium (YTBCO) and study their electrical properties. The Tb substitution reduces the charge carrier density resulting…
Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…
Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to…
The electronic ground states of the actinide dioxides AnO2 (with An=U, Np, Pu, Am, and Cm) are investigated employing first-principles calculations within the framework of the local density approximation +U (LDA+U) approach, implemented in…
We report density functional study of alternate fullerene-like cage structures and finite closed capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as Al24N24, Al28N28, Al32N32, Al36N36, Al48N48,…
We demonstrate that configurational electronic entropy, previously neglected, in {\it ab initio} thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image…
In accordance with a relation between the lattice parameter c and the concentration of holes p, which has been found earlier for the YBa2Cu3O6+d compound, we obtain the p parameter in the same manner for the solid solution Nd1.2Ba1.8Cu3O6+d…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states. Our study includes various…
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
We present a comprehensive density functional theory (DFT) study of the electronic, magnetic, and topological properties of the layered pnictides EuMnXBi2 (X = Mn, Fe, Co, Zn), focusing in particular on the relatively unexplored Bi-based…
We present a systematic first-principles study of substitutional 3d transition-metal (TM) defects in CsPbI3 using the spin-polarized GGA+U framework. TM incorporation is generally energetically favorable and induces lattice distortions that…