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The competition between kinetic energy and Coulomb interactions in electronic systems can lead to complex many-body ground states with competing superconducting, charge density wave, and magnetic orders. Here we study the low temperature…
Crystal structures of $\textrm{CLi}_4$ compounds are explored through \emph{ab} \emph{initio} evolutionary methodology. Phase transition from metal to semimetal and semiconductor, and eventually to insulator with increasing pressure are…
Materials adopting the diamond structure possess useful properties in atomic and colloidal systems, and are a popular target for synthesis in colloids where a photonic band gap is possible. The desirable photonic properties of the diamond…
We predict the emergence of novel collective electronic excitations in warm dense matter with an inhomogeneous electronic structure based on first-principles calculations. The emerging modes are controlled by the imposed perturbation…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…
It is shown that a sufficiently strong external electric field causes a decrease in the transition temperature of ferroelectric, antiferroelectric, and metal-insulator transitions. The temperature dependence of the critical electric field…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
A method for the study of the electronic transport in strongly coupled electron-phonon systems is formalized and applied to a model of polyyne chains biased through metallic Au leads. We derive a stationary non equilibrium polaronic theory…
In the band theory of ferromagnetism there is a relative shift in the position of majority and minority spin bands due to the self-consistent field due to opposite spin electrons. In the simplest realization, the Stoner model, the majority…
We study the hybridization between plasmons, phonons, and electronic sound in ionic crystals using the Debye model, where the ionic background is modeled as a homogeneous, isotropic, elastic medium. We explicitly obtain the energies and the…
The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Over the past decade or two, the concept has emerged of using multiple types of weak interactions simultaneously to enhance the mechanical properties of elastomers. These weak interactions include physical entanglements, hydrogen bonds,…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
We observe an insulator-to-metal (I-M) transition in crystalline silicon doped with sulfur to non- equilibrium concentrations using ion implantation followed by pulsed laser melting and rapid resolidification. This I-M transition is due to…
We report the electronic properties of the NdNiO3, prepared at the ambient oxygen pressure condition. The metal-insulator transition temperature is observed at 192 K, but the low temperature state is found to be less insulating compared to…