Related papers: The temperature-dependent elastic properties of B2…

The adiabatic elastic modulus is often useful in the high frequency response of materials. Unfortunately, it can be much more difficult to directly measure the adiabatic elastic modulus of material than the isothermal elastic modulus. We…

In this Letter we report the LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results for magnetic properties of parent superconductor LaFeAsO in paramagnetic phase. Calculated uniform magnetic…

The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theory calculations. To this end, a recent van der Waals density…

The mechanical behaviour of many materials, including polymers or natural materials, significantly depends on the rate of deformation. As a consequence, a rate-dependent ductile-to-brittle fracture transition may be observed. For…

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…

In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in…

We provide a macroscopic theory and experimental results for magnetic resonances of antiferromagnetically-coupled ferrimagnets. Our theory, which interpolates the dynamics of antiferromagnets and ferromagnets smoothly, can describe…

The thermal memory effect, TME, has been studied in Ni55Fe19Ga26 shape memory alloys, fabricated as ribbons via melt-spinning and as pellets via arc-melting, to evaluate its dependence on the martensitic structure and the macrostructure of…

Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…

Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…

Data on temperature-dependent, anisotropic thermal expansion in pure and doped RAgSb2 (R = Y, Sm, La) single crystals are presented. Using the Ehrenfest relation and heat capacity measurements, uniaxial pressure derivatives for long range…

The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…

Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…

Temperature dependent FMR-measurements of Ni and Co films are analysed using a microscopic theory for ultrathin metallic systems. The mechanism governing the temperature dependence of the magnetic anisotropy energy is identified and…

Using ordinary Fourier analysis, the asymptotic decay behavior of the density matrix F(r,r') is derived for the case of a metal at a finite electronic temperature. An oscillatory behavior which is damped exponentially with increasing…

Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…

The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…

We present mechanical measurements performed at low temperatures on cantilever-based microelectro-mechanicalstructures(MEMS) coated with a metallic layer. Two very different coatings are presented in order to illustrate the capabilities of…

Using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg1-xMgxSe ternary alloys was systematically investigated. The…

The mechanical properties and deformation mechanisms of Cu/Nb nanoscale metallic multilayers (NMMs) manufactured by accumulative roll bonding (ARB) are studied at 25C and 400C. Cu/Nb NMMs with individual layer thicknesses between 7 and 63…