Related papers: The temperature-dependent elastic properties of B2…
We show that the single-particle and transport relaxation rates in ferromagnetic metals, which determine the thermal and electrical conductivity, respectively, at asymptotically low temperature do not obey a power law as previously thought,…
Athermal (i.e. zero-temperature) under-constrained systems are typically floppy, but they can be rigidified by the application of external strain, which is theoretically well understood. Here and in the companion paper, we extend this…
We present a theoretical investigation of the magnetocrystalline anisotropy (MA) in $R_2$Fe$_{14}$B ($R$ is a rare-earth element) magnets in consideration of the non-collinearity effect (NCE) between the $R$ and Fe magnetization directions.…
Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is…
We develop ion-ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm-dense-matter (WDM) regime. Furthermore, we emphasize non-equilibrium states where the ion temperature $T_i$ differs from the electron…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
We demonstrate the magnetization reversal features in NiFe/IrMn/NiFe thin-film structures with 40% and 75% relative content of Ni in Permalloy in the temperature range from 80 K to 300 K. At the descending branches of the hysteresis loops,…
We calculate the temperature, density, and parallel magnetic field dependence of low temperature electronic resistivity in 2D high-mobility Si/SiGe quantum structures, assuming the conductivity limiting mechanism to be carrier scattering by…
Pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study allows us to reproduce all the exotic…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…
The temporal response of two-wave-mixing in photorefractive InP:Fe under a dc electric field at different temperatures has been studied. In particular, the temperature dependence of the characteristic time constant has been studied both…
We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-five select TMD nanotubes, we perform symmetry-adapted DFT…
We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
The intermetallic compound, YRhAl, has been prepared and is found to be isomorphic with RRhAl (R=Pr, Nd, Gd, Ho and Tm) compounds crystallizing in the orthorhombic TiNiSi-type structure (Space group Pnma). Heat capacity and electrical…
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
We have synthesized the intermetallic YPrFe17 compound by arc-melting. X-ray and neutron powder diffraction show that the crystal structure is rhombohedral with View the MathML source space group (Th2Zn17-type). The investigated compound…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
We calculate the thermomechanical properties of $\alpha$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasi-harmonic…