Related papers: On the crystal structure of lithium peroxide, Li2O…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
PtBi$_2$ is a polymorphic system with interesting electronic properties. Here we report optimized crystal growth and structural characterization of pyrite-type and trigonal modification of PtBi$_2$. Selected area electron diffraction, X-ray…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
The purpose of this article is to analyze several Lie algebras associated to "orbit configuration spaces" obtained from a group G acting freely, and properly discontinuously on the upper 1/2-plane H^2. The Lie algebra obtained from the…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
We present results from ab initio calculations based on density functional theory for bismuth-based double perovskite Bi2MnTiO6. Using total energy calculation with stress and force minimization we have predicted the equilibrium crystal…
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We present a detailed single crystal x-ray diffraction study of twinned orthorhombic perovskites. The diffraction pattern can be indexed on a $2a_p$x$2a_p$x$2a_p$ lattice, but does not obey cubic symmetry relations. The data can be modelled…
In the electronic packaging and energy storage sectors, the study of Cu6Sn5 intermetallic compound (IMC) is getting more attention. At temperatures above 186 oC, this IMC exists in a hexagonal closed packed (HCP) crystalline structure.…
Despite the extensive applications of perovskite compounds, the precise nature of non-Hermitian bonding in these materials remains poorly understood. In this study, density functional theory calculations were performed to determine the…
Recently Wang et al. [Phys. Rev. Lett. 104, 027801 (2010)] discovered a new polar smectic phase with six-layer period (SmC*d6). In this manuscript, we demonstrate that the theory [Phys. Rev. E 67, 041716 (2003)] based on the free energy…
This review introduces the elasticity theory of two-dimensional crystals and nematic liquid crystals on curved surfaces, the energetics of topological defects (disclinations, dislocations and pleats) in these ordered phases, and the…
A systemically theoretical study has been presented to explored the crystal structures and electronic characteristics of polycyclic aromatic hydrocarbons (PAHs), such as solid phenanthrene, picene, 1,2;8,9-dibenzopentacene, and…
Nanocrystalline n-AlO(OH) (Disperal P2(R) of Sasol) was investigated by means of the atomic pair distribution function (PDF). The PDF is derived from powder diffraction data, an ideally resolved PDF is obtained from a synchrotron source…
Double perovskites Cs$_2$Au$_2$X$_6$ (X=Cl, Br, I) are prototypical materials that exhibit charge disproportionation of gold into 1+ and 3+ states. It is known that the disproportionation is resolved under high pressures, and this has…
It was proposed that the narrow $P_c(4450)$ structure observed by the LHCb Collaboration in the reaction $\Lambda_b\to J/\psi p K$ might be due to a triangle singularity around the $\chi_{c1}$--proton threshold at 4.45~GeV. We discuss the…