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Spin-dependent features in the conductivity of graphene, chemically modified by a random distribution of hydrogen adatoms, are explored theoretically. The spin effects are taken into account using a mean-field self-consistent Hubbard model…
Water, ethanol, and ammonia are the key components of the mantles of Uranus and Neptune. To improve structure and evolution models and give an explanation of the magnetic fields and luminosities of the icy giants, those components need to…
Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of…
In addition to its exotic electronic properties graphene exhibits unusually high intrinsic thermal conductivity. The physics of phonons - the main heat carriers in graphene - was shown to be substantially different in two-dimensional (2D)…
In this paper we systemically study the optical conductivity and density of states of disorded graphene beyond the Dirac cone approximation. The optical conductivity of graphene is computed by using the Kubo formula, within the framework of…
The glass transition temperature and relaxation dynamics of the segmental motions of thin films of polystyrene labeled with a dye, 4-[N-ethyl-N-(hydroxyethyl)]amino-4-nitraozobenzene (Disperse Red 1, DR1) are investigated using dielectric…
Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory calculations. Potassium atoms bind strongly to the GPD…
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…
The thermodynamic parameters of the superconducting state in Calcium under the pressure at 200 GPa were calculated. The Coulomb pseudopotential values ($\mu^{\star}$) from 0.1 to 0.3 were taken into consideration. It has been shown, that…
Both superconductivity and thermoelectricity offer promising prospects for daily energy efficiency applications. The advancements of thermoelectric materials have led to the huge improvement of the thermoelectric figure of merit in the past…
In the present paper we report comprehensive analysis of the thermodynamic properties of novel hydrogen dominant potassium hydride superconductor (KH$_{6}$). Our computations are conducted within the Eliashberg theory which yields…
Niobium polyhydride was synthesized at high pressure and high temperature conditions by using diamond anvil cell combined with in situ high pressure laser heating techniques. High pressure electric transport experiments demonstrate that…
Materials with high thermal conductivity are needed to conduct heat away from hot spots in high power electronics and optoelectronic devices. Cubic boron arsenide (c-BAs) has a high thermal conductivity due to its special phonon dispersion…
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…
Using path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD) simulation methods, we compute a coherent equation of state (EOS) of nitrogen that spans the liquid, warm dense matter (WDM), and plasma regimes.…
Using first-principles molecular dynamics, we calculated the equation of state and shock Hugoniot of various boron phases. We find a large mismatch between Hugoniots based on existing knowledge of the equilibrium phase diagram and those…
The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…
To stabilize the working temperature of an equipment, a solid-state thermal resistor is usually a requisite, which could adjust its heat conductance continuously according to the temperature. In this work, the thermal conductivity and the…
We describe experiments with spin-polarized atomic hydrogen gas adsorbed on liquid $^{4}$He surface. The surface gas density is increased locally by thermal compression up to $5.5\times10^{12}$ cm$^{-2}$ at 110 mK. This corresponds to the…
A quantum spin Hall insulator is a two-dimensional state of matter consisting of an insulating bulk and one-dimensional helical edge states. While these edge states are topologically protected against elastic backscattering in the presence…