Related papers: Exploring the Cs-Te phase space via high-throughpu…
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…
We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent''…
We show that the magnetic properties of high-entropy alloys (HEAs) can be captured by \textit{ab initio} calculations within the coherent potential approximation, where the atomic details of the high-entropy mixing are considered as an…
The first principles calculations of band gaps and bulk moduli of cesium lead halide perovskite solid solutions, $CsPb(I_{1-x}Cl_x)_3$ and $CsPb(I_{1-x}Br_x)_3$, are performed at the level of general gradient approximation of the density…
Photonic topological materials with a broken time reversal symmetry are characterized by nontrivial topological phases, such that they do not support propagation in the bulk region but forcibly support a nontrivial net number of…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
Metasurfaces allow for the spatiotemporal variation of amplitude, phase, and polarization of optical wavefronts. Implementation of active tunability of metasurfaces promises compact flat optics capable of reconfigurable wavefront shaping.…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
Following a recently manifested guide of how to team up infrared transparency and high electrical conductivity within semimetal materials [C. Cui $et$ $al.$ Prog. Mater. Sci. 2023, 136, 101112], we evaluate an applicability of the calcium…
An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…
Quasicrystals (QCs) host long-range order without translational symmetry, a regime in which the very foundations of BCS theory are not straightforwardly applicable, yet experiments on QCs and their approximant crystals (ACs) point to…
Detailed first principles calculations of the structural, electronic and optical properties of two representatives of the chalcopyrite group of compounds (LiInSe2 and LiInTe2) are reported in the present paper. Both materials are shown to…
Composite light-trapping structures offer a promising approach to achieving broadband absorption and high efficiency in thin-film solar cells (TFSCs) in order to accelerate sustainable energy solutions. As the leading material in thin-film…
We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe$_2$ and AuInSe$_2$ using screened exchange hybrid density functional theory, and…
The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in…
After the decade-long exhaustive study of binary high-Tc superconducting hydrides, the frontier of this stimulating research field has recently shifted to ternary hydrides with much expanded conformational space in search of coveted…
The ongoing search for new piezoelectric materials offering adequate balance between piezoelectric response and other application-relevant properties has lead to the investigation of various alloy systems. In this work we study the alloy of…
Predicting crystal nucleation is among the most significant long--standing challenges in condensed matter. In the system most studied (hard sphere colloids), the comparison between experiments performed using static light scattering and…