Related papers: Persistence and eventual demise of oxygen molecule…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
We calculate the collective charge density excitation dispersion and spectral weight in bilayer semiconductor structures {\it including effects of interlayer tunneling}. The out-of-phase plasmon mode (the ``acoustic'' plasmon) develops a…
The supercritical state is currently viewed as uniform and homogeneous on the pressure-temperature phase diagram in terms of physical properties. Here, we study structural properties of the supercritical carbon dioxide, and discover the…
As the simplest iron-based superconductor, FeSe forms a tetragonal structure with transition temperature Tc ~ 8 K. With assistance of pressure, or other techniques, Tc can be greatly enhanced, even to above liquid nitrogen temperature. The…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
The symmetry of the superconducting order parameter, or simply the ``gap'', provides certain constraints on the actual mechanism that gives rise to pairing and ultimately to superconductivity. In this work we show how superconducting phases…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
In this work, we investigate the correlation between morphology, composition, and the mechanical properties of metallic amorphous tungsten-oxygen and amorphous tungsten-oxide films deposited by Pulsed Laser Deposition. This correlation is…
Systematic studies of the two high-temperature monolayer oxygen structures that exist on the (110) tungsten surface were performed using low-energy electron microscopy and diffraction measurements. Our work questions the commonly accepted…
Ion assisted deposition (IAD) has been investigated for the growth of GaN, and the resulting films studied by x-ray diffraction and absorption spectroscopy and by transmission electron microscopy. IAD grown stoichiometric GaN consists of…
The evolution from superconducting LiTi2O4-delta to insulating Li4Ti5O12 thin films has been studied by precisely adjusting the oxygen pressure during the sample fabrication process. In the superconducting LiTi2O4-delta films, with the…
The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…
This work examines the oxygenation process of polycrystalline powder of YBa$_2$Cu$_3$O$_{6+\delta}$ superconductor material through constant temperature thermogravimetric analysis. Starting from completely deoxygenated samples ($\delta$ =…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…
Atmospheric pressure plasma jet can protrude some 5.0 cm into air. It holds promise for multivarious innovative applications, but its formation mechanism remains unsettled. We show that the plasma jet is essentially a streamer corona…
The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several…
High-pressure can transform the structures and compositions of materials either by changing the relative strengths of bonds or by altering the oxidation states of atoms. Both effects cause unconventional compositions in novel compounds that…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…
Calculations, performed in Thomas-Fermi approximation, show that the energy of a condensed phase of molecular metallic oxygen is lower by 496 kJ/mol than that of an insulator oxygen phase. The insulator phase is separated from a metallic…
Thermodynamics and transport properties of a dissipative particle in a tight-binding model are studied through specific heat and optical conductivity. A weak coupling theory is constituted to study the crossover behavior between the…