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Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
The equilibrium ground-state structure of LiNbO3 in the paraelectric and ferroelectric phases is fully optimized in a first-principles calculation using the full-potential linearized augmented plane wave method. The equilibrium volume, c/a…
We investigate the density of states (DOS) in an antiferromagnetic spin-system on a square lattice described by the Blume-Capel (BC) model. We use a new and very efficient simulation method, proposed by Wang and Landau, in which we estimate…
Structural, electronic, vibrational and dielectric properties of LaBGeO$_5$ with the stillwellite structure are determined based on \textit{ab initio} density functional theory. The theoretically relaxed structure is found to agree well…
Multiferroic materials have attracted much interest due to the unusual coexistence of ferroelectric and (anti-)ferromagnetic ground states in a single compound. They offer an exciting platform for new physics and potentially novel devices.…
The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb$_2$TiO$_4$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K$_2$NiF$_4$-type reference structure, space group…
It is generally believed that the inhomogeneous Larkin-Ovchinnikov-Fulde-Ferrell (LOFF) phase appears in a color superconductor when the pairing between different quark flavors is under the circumstances of mismatched Fermi surfaces.…
The cohesive energies and structural properties of recently predicted, and never synthesized, B$_2$O$_3$ polymorphs are investigated from first principles using density functional theory and high-accuracy many-body methods, namely, the…
We discuss relative roles played by the magnetic inversion symmetry breaking and the ferroelectric (FE) atomic displacements in the multiferroic state of YMnO3. For these purposes we derive a realistic low-energy model, using results of…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
Three fundamentally different electronic structures for 3d electron states in LaMnO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic-like crystal-field approach that yields the…
We present a detailed study of the structural, electronic, magnetic and ferroelectric properties of prototypical \textit{proper} and \textit{improper} multiferroic (MF) systems such as BiFeO$_{3}$ and orthorhombic HoMnO$_{3}$, respectively,…
In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit…
The putative ground-state structures of 13-atom Cu and Ag clusters have been studied using ${\it ab \: initio}$ molecular-dynamics (AIMD) simulations based on the density-functional theory (DFT). An ensemble of low-energy configurations,…
Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure…
Using local density approximation plus dynamical mean-field theory (LDA+DMFT), we have computed the valence band photoelectron spectra of highly popular multiferroic BiFeO$_{3}$. Within DMFT, the local impurity problem is tackled by exact…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…