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A free energy functional for a crystal proposed by Singh and Singh (Europhysics Letters \textbf{88}, 16005 (2009)) which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to…
A general scheme is developed to deal with 1D lattice systems that could be topologically complicated. It is aimed to give a complete study of two coupled normal metal rings. Our method starts with an investigation of the local expressions…
The generic 1-bond:2-mode percolation type Raman signal inherent to the short bond of common (A,B)C semiconductor mixed crystals with zincblende (cubic) structure is exploited as a sensitive mesoscope to explore how various ZnSe-based…
Two-dimensional (2D) materials have revolutionized all areas of development of high-performance electronic devices. In particular, the unique electronic and optical properties of II--VI semiconductor nanoplatelets have been found to be very…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
Powder X-ray diffraction experiments under pressure up to $\sim$10 GPa were performed on tetragonal CeFeSi-type $R$MnSi ($R$ = La, Ce, Pr, Nd). A structural phase transition was observed in CeMnSi at a critical pressure of $P_{\rm s}$…
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…
Using a BCS mean-field approach, we show how the interplay between low-momentum optical phonons and Jahn-Teller-type lattice distortions can open an attractive channel that allows the formation of pairs with the corresponding density…
When atoms are organized into a crystal, the single-electron energy levels of individual atoms form energy bands. However, there also exist electron-pair states in atoms. We found previously that the counterpart of these electron-pair…
Recently, the pressure has been used as external stimuli to induce structural and magnetic phase transitions in many layered quantum materials whose layers are linked by van der Waals forces. Such materials with weakly held layers allow…
Using the correlative method of unsymmetrized self-consistent field for strongly anharmonic crystals, the thermodynamic stability and the mechanism its loss is studied for crystals with various types of the chemical bond. The following…
Lattice techniques are the most reliable ones to investigate non-perturbative aspects of quantum chromodynamics (QCD) such as its phase diagram in the temperature-baryon density plane. They are, however, well-known to be beset with a…
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substituted materials such as Zn0.5Mg0.5O. Here, we seek to…
We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. Thiseffect can provide tunable spintronics properties. Using the density functional theory (DFT) withreliable implementations of the electron…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
An identity that relates multipolar solutions of the Einstein equations to Newtonian potentials of bars with linear densities proportional to Legendre polynomials is used to construct analytical potential-density pairs of infinitesimally…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Thin-film solar cells based on the semiconductor Cu$_2$ZnSnS$_4$ (CZTS) are a promising candidate for Terawatt-scale renewable energy generation. While CZTS is composed of earth abundant and non-toxic elements, arranged in the kesterite…