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A band gap for electronic states in crystals governs various properties of solids, such as transport, optical and magnetic properties. Its estimation and control have been an important issue in solid state physics. The band gap can be…
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…
The thermal transport across metal-insulator interface can be characterized by electron-phonon interaction through which an electron lead is coupled to a phonon lead if phonon-phonon coupling at the interface is very weak. We investigate…
Tungsten oxide and its associated bronzes (compounds of tungsten oxide and an alkali metal) are well known for their interesting optical and electrical characteristics. We have modified the transport properties of thin WO$_3$ films by…
We investigate the thermal conductivity of four types of deformed carbon nanotubes by using the nonequilibrium molecular dynamics method. It is reported that various deformations have different influence on the thermal properties of carbon…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multi-layered PbI 2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum.…
The structure of ionic adsorption layers is studied via a proper thermodynamic treatment of the electrostatic and non-electrostatic interactions between the surfactant ions as well as of the effect of thermodynamic non-locality. The…
Investigating electronic structure and excitations under extreme conditions gives access to a rich variety of phenomena. High pressure typically induces behavior such as magnetic collapse and the insulator-metal transition in 3d transition…
Variations in the band structures of the two-dimensional C60-polymers are studied, when pi-conjugation conditions are changed. We investigate the rectangular and triangular polymers, in order to discuss metal-insulator transitions, using a…
We theoretically study the thermoelectric response of ionic conductors to an applied temperaturegradient. As a main result we find that open and closed systems with respect to charge exchange,result in different expressions for the…
Tunneling density of states of both the massless and massive (gapped) particles in metallic carbon nanotubes is known to have anomalous energy dependence. This is the result of coupling to multiple low-energy bosonic excitation (plasmons).…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
We study the nonequilibrium dynamics of photoinduced phase transitions in charge ordered (CO) systems with a strong electron-lattice interaction and analyze the interplay between electrons, periodic lattice distortions, and a phonon thermal…
The critical electron density for the metal-insulator transition in a two-dimensional electron gas can be determined by two distinct methods: (i) a sign change of the temperature derivative of the resistance, and (ii) vanishing activation…
The effects of an electrostatic logarithmic trap (ELT) on an ionic gas confined in a cylindric chamber are studied in detail, with special reference to the effects of the ion-ion Coulombic interactions and the resulting low-temperature…
The anisotropy of the electronic transition is an important physical property not only determining the materials' optical property, but also revealing the underlying character of the electronic states involved. Here we used…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…