Materials Literature
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The problem of determining a metal's Fermi surface from measurements of projections of the electron or electron/positron momentum densities, such as obtained by Compton Scattering or Angular Correlation of Positron Annihilation Radiation, respectively, is considered in a Bayesian formulation. A consistent approach is…
We present a comparative ab initio study of Li, Na, and Mg storage in tin, including phononic effects and phase competition between alpha and beta Sn. Mg doping at low concentration is found to stabilize the beta phase. On the contrary, Li and Na doping is shown to reverse the stability of the phases at room temperatu…
In this Paper, we investigate numerically and analytically the thermal conductivity of nanoscale graphene disks (NGDs), and discussed the possibility to realize functionally graded material (FGM) with only one material, NGDs. Different from previous studies on divergence/non-diffusive of thermal conductivity in nano-s…
Magnetocaloric (MC) materials present an avenue for chemical-free, solid-state refrigeration through cooling via adiabatic demagnetization. We have used inelastic neutron scattering to measure the lattice dynamics in the MC material $\mathrm{N}{\mathrm{i}}_{45}\mathrm{C}{\mathrm{o}}_{5}\mathrm{M}{\mathrm{n}}_{36.6}\ma…
The thermoelectric transport coefficients of electrons in two recently emerged transition metal di-chalcogenides (TMD), MoS2 and WSe2, are calculated by solving Boltzmann transport equation using Rode's iterative technique in the diffusive transport regime and the coupled current (electrical and heat) equations. Scatt…
Using a realistic low-energy model, derived from the first-principles electronic structure calculations, we investigate the behavior of interatomic exchange interactions in ${\mathrm{CrO}}_{2}$, which is regarded to be one of the canonical half-metallic (HM) ferromagnetics. For these purposes we employ the dynamical m…
The nonequilibrium dynamics of diffusion-mediated plasticity and creep in materials subjected to constant load at high homologous temperatures is studied atomistically using phase field crystal (PFC) methods. Creep stress and grain size exponents obtained for nanopolycrystalline systems, $m\ensuremath{\simeq}1.02$ and…
We perform a first-principles band calculation for quasi-two-dimensional organic superconductors $\ensuremath{\beta}\ensuremath{-}(\mathrm{BDA}\ensuremath{-}{\mathrm{TTP})}_{2}{\mathrm{I}}_{3}$ and $\ensuremath{\beta}\ensuremath{-}(\mathrm{BDA}\ensuremath{-}{\mathrm{TTP})}_{2}{\mathrm{SbF}}_{6}$. The first-principles…
Physical properties of partially Ca substituted hole-doped Dy2Ti2O7 have been investigated by ac magnetic susceptibility χ(ac)(T), dc magnetic susceptibility χ(T), isothermal magnetization M(H) and heat capacity C(p)(T) measurements on Dy1.8Ca0.2Ti2O7. The spin-ice system Dy2Ti2O7 exhibits a spin-glass type freezing b…
After decades of searching for the dissipationless transport in the absence of any external magnetic field, quantum anomalous Hall effect (QAHE) was recently achieved in magnetic topological insulator films. However, the universal phase diagram of QAHE and its relation with quantum Hall effect (QHE) remain to be inves…
We investigated the coherent phonon generation mechanism by irradiation of an ultrashort pulse with a simple two-level model. Our derived formulation shows that both impulsive stimulated Raman scattering (ISRS) and impulsive absorption (IA) simultaneously occur, and phonon wave packets are generated in the electronic…
WTe${}_{2}$ has recently been reported to exhibit extremely large magnetoresistance, which may find potential applications in devices such as highly sensitive magnetic sensors and hard drives. In this paper, using ultrafast optical spectroscopy, the authors track the relaxation of photoexcited carriers in the time dom…
We propose an electromagnetically tunable thermal diode based on a two phase multiferroics composite. Analytical and full numerical calculations for prototypical heterojunction composed of Iron on Barium titanate in the tetragonal phase demonstrate a strong heat rectification effect that can be controlled externally b…
Hexagonal boron nitride (BN) is widely used as a substrate and gate insulator for two-dimensional (2D) electronic devices. The studies on insulating properties and electrical reliability of BN itself, however, are quite limited. Here, we report a systematic investigation of the dielectric breakdown characteristics of…
The effect of the absorption of hard X-ray photons on the solid-state dynamics, at energies below the defect creation threshold, is considered. First, it is shown that due to the sensitivity to parameter choices, the present state of the theoretical description of photon-electron-lattice coupling cannot decide on whet…
In this paper we formulate the equilibrium equation of a beam made of graphene material subjected to some boundary conditions and acted upon by axial compression and nonlinear lateral constrains as a fourth-order nonlinear boundary value problem. We also formulate the nonlinear eigenvalue for buckling analysis of the…
In two long-term field experiments the zinc (Zn)/cadmium (Cd) hyperaccumulator Sedum plumbizincicola (S. plumbizincicola) was examined to optimize the phytoextraction of metal contaminated soil by two agronomic strategies of intercropping with maize (Zea mays) and plant densities. Soil total Zn and Cd concentrations d…
Over the past several decades, tremendous efforts have been invested in finding molecules that display slow relaxation of magnetization and hence act as single-molecule magnets (SMMs). While initial research was strongly focused on polynuclear transition metal complexes, it has become increasingly evident that SMM beh…
Molecular hydrogels have been widely explored in various biomedical applications, such as cell culture, tissue engineering and drug delivery. Peptide-based hydrogel nanoparticles represent a promising alternative to current drug delivery approaches and cell carriers for tissue engineering, due to their encapsulation s…
Titanium dioxide (TiO2) is one of the most abundantly used nanomaterials for human life. It is used in sunscreen, photovoltaic devices, biomedical applications and as a food additive and environmental scavenger. Nano-TiO2 in biomedical applications is well documented. It is used in endoprosthetic implants and early th…