Related papers: Interrelation of work function and surface stabili…
We report a first-principles study of (BaTiO${_3}$)$_m$/(BaO)$_n$ superlattices for a wide range of periodicities $m/n$. We show that such a system develops a polar zone-center instability for sufficiently large \textit{m}/\textit{n} ratio,…
Nanoscale particles embedded in a metallic matrix are of considerable interest as a route towards identifying and tailoring material properties. We present a detailed investigation of the electronic structure, and in particular the Fermi…
In this study we investigate the exchange coupling between the hard magnetic compound MnBi and the soft magnetic alloy FeCo including the interface structure between the two phases. Exchange spring MnBi-Fe$_x$Co$_{1-x}$ (x = 0.65 and 0.35)…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
The gravitational potential phi = GM/Rc^2 at the surface of the white dwarf G191-B2B is 10,000 times stronger than that at the Earth's surface. Numerous photospheric absorption features are detected, making this a suitable environment to…
By means of one-step model calculations the strong in-plane anisotropy seen in angle-resolved photoemission of the well-known iron pnictide prototype compounds BaFe$_2$As$_2$ and Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ in their low-temperature…
Photoelastic coefficients of beta-BaB2O4 and Li2B4O7 crystals are calculated on the basis of piezooptic measurements performed with interferometric technique and the elastic compliance and stiffness data. Using the experimental results, the…
A rule due to Bravais of wide validity for crystals is that their surfaces correspond to the densest planes of atoms in the bulk of the material. Comparing a theoretical model of i-AlPdMn with experimental results, we find that this…
The lowest adiabatic potential expressed in hyperspherical coordinates is estimated for two boson systems in an external harmonic trap. Corresponding conditions for stability are investigated and the related structures are extracted for…
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first-principles investigations on the (111) surface of this…
Using first-principles calculations and group-theory based models, we study the stabilization of ferrielectricity (FiE) in CuInP$_2$Se$_6$. We find that the FiE ground state is stabilized by a large anharmonic coupling between the polar…
We study the stability of closed, not necessarily smooth, equilibrium surfaces of an anisotropic surface energy for which the Wulff shape is not necessarily smooth. We show that if the Cahn Hoffman field can be extended continuously to the…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
The ground state of bilayer graphene is investigated by the density functional calculations with local spin density approximation. We find a ground state with layer antiferromagnetic ordering, which has been suggested by former studies…
We report a new metastable gamma polymorph of mixed metal borohydride LiSc(BH4)4. Using Density Functional Theory calculations with dispersion corrections, we prove importance of van der Waals H...H interactions for correct theoretical…
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…
We study stability issues for the so-called Borell-Brascamp-Lieb inequalities, proving that when near equality is realized, the involved functions must be $L^1$-close to be $p$-concave and to coincide up to homotheties of their graphs.
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 have calculated surface energies and surface magnetic order of various low-indexed surfaces of monoatomic Fe, Co, and Pt, and binary, ordered FePt, CoPt, and MnPt using density functional theory. Our results for the binary systems…
Lithium thiophosphate (LPS) is a promising solid electrolyte for next-generation lithium-ion batteries due to its superior energy storage, high ionic conductivity, and low-flammability components. Despite its potential, the high reactivity…