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Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentials and subsequent refinement at the density functional…
Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
We directly compare X-ray and optical techniques of cluster detection by combining SDSS photometric data with a wide-field ($\sim 1.8$ deg$^{2}$) XMM-{\em Newton} survey in the North Galactic Pole region. The optical cluster detection…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
The Coulomb branch geometry of a 4d $\mathcal{N}=2$ SCFT is encoded in the data of a complex integrable system. In class-S, this is the Hitchin System (of ADE type) on the punctured curves $C$ on which we compactified from 6d to 4d. As we…
By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the…
Chalcogenide perovskites have received considerable interest in photovoltaic research community owing to their stability (thermal and aqueous), non-toxicity and lead free composition. However, to date a theoretical study mainly focusing on…
A new approach to solve quasicrystalline atomic structures in 3-dimensional (3D) real space is presented: The atomic pair distribution function (PDF) of face centred icosahedral Ho9Mg26Zn65 [a(6D) = 2x5.18(3)A was obtained from in-house…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
Here, we review the progress in our understanding of the structure, and electronic spectra of InAs, GaAs, InSb and CdSe clusters. First principles approaches based on Hartree-Fock and Density Functional Theory have become central to such…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
Fe K-edge and Se K-edge x-ray absorption near edge structure (XANES) measurements are used to study FeSe$_{1-x}$Te$_{x}$ electronic structure of chalcogenides. An intense Fe K-edge pre-edge peak due to Fe 1s$\to$3d (and admixed Se/Te $p$…
Based on a recently introduced metric for measuring distances between configurations, we in- troduce distance-energy (DE) plots to characterize the potential energy surface (PES) of clusters. Producing such plots is computationally feasible…