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We computed structural, elastic, electronic and optical properties of Be2X(X = C; Si; Ge; Sn) family of antiuorite with ab initio DFT calculations using the generalized gradient approximation (GGA). The different parameters such as geometry…
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…
State-of-the-art theoretical studies anticipate a 2D Dirac system in the "heavy" analogues of graphene, free-standing buckled honeycomb-like Xenes (X = Si, Ge, Sn, Pb, etc.). Herewith a structurally and electronically resembling 2D sheet,…
The structure of Ge$_{20}$Sb$_{10}$S$_{70}$, Ge$_{23}$Sb$_{12}$S$_{65}$ and Ge$_{26}$Sb$_{13}$S$_{61}$ glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), extended X-ray absorption fine structure (EXAFS)…
Motivated by the concept of partial ergodicity, we present an alternative description of covalent and ionic glassy solids as statistical ensembles of crystalline local minima on the potential energy surface. We show analytically that the…
We report the synthesis and characterization of a novel class of ionic semiconductor materials- inorganic chalcogenide perovskites. Several different compounds including BaZrS3, CaZrS3, SrTiS3 and SrZrS3 were synthesized by high temperature…
We study the conversion of bulk Se and Te, consisting of intertwined a helices, to structurally very dissimilar, atomically thin two-dimensional (2D) layers of these elements. Our ab initio calculations reveal that previously unknown and…
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…
Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on…
We studied the structural and the electronic properties of small Mo clusters (n = 2 ~ 8) via projector augmented wave pseudopotential calculations using plane wave basis functions. Our results show that the 4s- and 4p-semicore states play…
The regular polyhedra have the highest order of 3D symmetries and are exceptionally at- tractive templates for (self)-assembly using minimal types of building blocks, from nano-cages and virus capsids to large scale constructions like glass…
The structure of Ge$_{22}$Ga$_3$Sb$_{10}$S$_{65}$ and Ge$_{15}$Ga$_{10}$Sb$_{10}$S$_{65}$ glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), and extended X-ray absorption fine structure (EXAFS) measurements at…
An electron diffraction technique is used to study the structure of clusters formed in an isentropically expanding supersonic argon jet. The formation of the hcp phase with increasing cluster size is reliably detected for the first time.…
Using the embedded-atom method, the structure of small copper clusters on Au(111) electrodes has been investigated both by static and dynamic calculations. By varying the size of roughly circular clusters, the edge energy per atom is…
In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…
The discovery of quasicrystals phases and approximants in Al(rich)-Mn system has revived the interest for complex aluminides containing transition-metal atoms. On one hand, it is now accepted that the Hume-Rothery stabilization plays a…
Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…
One may predict a quasicrystal structure starting from electrons and quantum mechanics, as approximated by interatomic pair potentials calibrated with ab-initio total-energy calculations, combined with the experimentally known composition…
We present simulations of the formation and evolution of galaxy clusters in the Cold Dark Matter cosmogony. Clusters with a wide range of mass were selected from previous N-body models, and were resimulated at higher resolution using a…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…