Related papers: On the crystal structure of lithium peroxide, Li2O…
Discovering the physical requirements for meeting the indefinite permittivity in natural material as well as proposing a new natural hyperbolic media offer a possible route to significantly improve our knowledge and ability to confine and…
The crystal structure of Lanthanum Cerium Oxide (La$_2$Ce$_2$O$_7$) is investigated using \textit{ab initio} density functional theory (DFT) calculations. The relative stability of fluorite- and pyrochlore-like structures is studied through…
The interplay between order and geometry in soft condensed matter systems is an active field with many striking results and even more open problems. Ordered structures on curved surfaces appear in multi-electron helium bubbles, viral and…
The synthesis, structure, and basic magnetic properties of Na2Co2TeO6 and Na3Co2SbO6 are reported. The crystal structures were determined by neutron powder diffraction. Na2Co2TeO6 has a two-layer hexagonal structure (space group P6322)…
The crystal structure and superconductivity of hexagonal BaPtAs are reported. Single-crystal X-ray diffraction, magnetization, electrical resistivity, and specific heat measurements were performed in this study. Two hexagonal structures…
We present a band structure study of orbital polarization and ordering in the two-dimensional triangular lattice transition metal compounds LiVO_2 and NaTiO_2. It is found that while in NaTiO_2 the degeneracy of t_{2g} orbitals is lifted…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
The existence of conduction channels in lithium silicate (Li_2O)(SiO_2) is investigated. Regions of the system where many different ions pass by form channels and are thus spatially correlated. For a closer analysis the properties of the…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
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…
Here we present neutron diffraction results on the mineral azurite. We have found that the crystal structure of azurite can be described in the space group $P2_1$ which is the next lower symmetric group of $P2_1/c$ as found in earlier work.…
The original electronic structure of the Pb$^{2+}$ ion explains its particular structural role in crystalline phases and silicate glasses. After a description of the structural role of lead in crystalline phases (PbO, silicates), this…
The paper surveys highlights of the ongoing program to classify discrete polyhedral structures in Euclidean 3-space by distinguished transitivity properties of their symmetry groups, focussing in particular on various aspects of the…
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…
We use a first-principles rational-design approach to identify a previously-unrecognized class of ferroelectric materials in the $P63mc$ LiGaGe structure type. We calculate structural parameters, polarization and ferroelectric well depths…
We investigated the electronic structures of the two-dimensional layered perovskite Sr$_{2}$\textit{M}O$_{4}$ (\textit{M}=4\textit{d} Ru, 4\textit{d} Rh, and 5\textit{d} Ir) using optical spectroscopy and polarization-dependent O…
In their recent publication, Zhao et al. [J. Appl. Phys. 110, 033523 (2011)] claim to have found a new three-dimensional relationship for niobium-on-sapphire epitaxy. However, two critical errors were made in the analysis of x-ray…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
We consider a two-dimensional layer of dipolar particles in the regime of strong dipole moments. Here we can describe the system using classical methods and determine the crystal structure that minimizes the total energy. The dipoles are…