There has been a renaissance of interest in exploring highly efficient thermoelectric
materials as a possible route to address the worldwide energy generation, utilization, and …

Since the discovery of graphene just over a decade ago, 2D materials have been a central
focus of materials research and engineering because of their unique properties and …

The optoelectronic properties of bismuth oxyhalides have led to their utility in applications
such as pigments in the cosmetics industry, 1, 2 pharmaceuticals, 3, 4 phosphors, 5 gas …

We use first-principles density functional theory to calculate the phonon frequencies,
electron localization lengths, Born effective charges, dielectric response, and conventional …

The concept of a chemically inert but stereochemically active 6s2 lone pair is commonly
associated with Pb (II). We have performed density functional theory calculations on PbO …

The electronic structure of SnO, SnS, SnSe, and SnTe in the rocksalt, litharge, and
herzenbergite structures has been calculated using density functional theory. Comparison of …

High-throughput first-principles calculations based on density functional theory (DFT) are a
powerful tool in data-oriented materials research. The choice of approximation to the …

In this study, density functional theory is used to evaluate the electronic structure of the
antimony chalcogenide series. Analysis of the electronic density of states and charge …

A noncentrosymmetric (NCS) polar compound, Pb3SeO5, has been hydrothermally
synthesized and structurally characterized by single crystal X-ray diffraction. Pb3SeO5 …

Achieving high thermoelectric performance requires efficient manipulation of thermal
conductivity and a fundamental understanding of the microscopic mechanisms of phonon …