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We parametrize the Stillinger-Weber potential for 156 two-dimensional atomic crystals. Parameters for the Stillinger-Weber potential are obtained from the valence force field model following the analytic approach (Nanotechnology 26, 315706…
Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally…
A high-precision relativistic calculations of Cd-like Nd$^{12+}$, Sm$^{14+}$ and Sn-like Pr$^{9+}$, Nd$^{10+}$ atomic properties is carried out using an approach that combines configuration interaction and a linearized coupled-cluster…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
The pursuit of extreme device miniaturization and the exploration of novel physical phenomena have spurred significant interest in crystallographic phase control and ferroelectric switching in reduced dimensions. Recently, wurtzite…
Low-temperature heat capacities (Cp) of nanostructured rock salt (rs-ZnO) and wurtzite (w-ZnO) polymorphs of zinc oxide were measured in the 2-315 K temperature range. No significant influence of nanostructuring on Cp of w-ZnO has been…
ZnSe and related materials like ZnMgSe and ZnCdSe are promising II-VI host materials for optically mediated quantum information technology such as single photon sources or spin qubits. Integrating these heterostructures into photonic…
We report both zinc-blende (ZB) and wurtzite (WZ) crystal phase self-assembled GaAs quantum dots (QDs) embedding in a single GaAs/AlGaAs core-shell nanowires (NWs). Optical transitions and single-photon characteristics of both kinds of QDs…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…
We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of…
A semi-microscopic self-consistent quantum approach developed recently to describe the inner crust structure of neutron stars within the Wigner-Seitz (WS) method with the explicit inclusion of neutron and proton pairing correlations is…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
We give an update on our ongoing investigations of potentials between pairs of static-light mesons in Nf=2 Lattice QCD, in different spin and isospin channels. The question of attraction and repulsion is particularly interesting with…
Polar and chiral crystal symmetries confer a variety of potentially useful functionalities upon solids by coupling otherwise noninteracting mechanical, electronic, optical, and magnetic degrees of freedom. We describe two unstudied phases…
In the effective-mass approximation, the step-like crystal potential of a wurtzite semiconductor heterostucture should be supplemented by Dirac delta-function heterointerface terms. They stem from the difference in the Bloch functions of…