Related papers: The temperature-dependent elastic properties of B2…
In the perspective of developing smart hybrid materials with customized features, ferrogels and magnetorheological elastomers allow a synergy of elasticity and magnetism. The interplay between elastic and magnetic properties gives rise to a…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
Loosely packed granular materials are intensively studied nowadays. Electrical and thermal transport properties should reflect the granular structure as well as intrinsic properties. We have compacted crystalline $CaAl$ based metallic…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
Whether diffuse mismatch model for electrons (DMMe) hold true in more general cases remains largely unexplored, especially in cases where at least one material does not behave like a free-electron metal and/or the interface is smooth enough…
The temperature dependence of a system exhibiting a `metal-insulator transition in two dimensions at zero magnetic field' (MIT) is studied up to 90K. Using a classical scattering model we are able to simulate the non-monotonic temperature…
Nonlinear elastic theory studies the elastic constants of a material (such as Young's modulus or bulk modulus) as a power series in the applied load. The inverse bulk modulus K, for example depends on the compression P: $ {1/ K(P)} = c_0 +…
Materials undergoing antiferroelectric/ferroelectric (AFE/FE) transitions are studied for possible applications that exploit the large volume, charge and entropy differences between the two states, such as electrocaloric cooling, energy…
We have investigated temperature dependence of the lattice parameters and the unit cell volume of ZnF$_2$ by neutron diffraction and have discovered negative thermal expansion (NTE) at low temperature. To understand why this simple compound…
The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…
We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the Non-Equilibrium Green's Function (NEGF) coupled with…
Powder of magnesium diboride was hot isostatically pressed using three qualitatively different cycles: cooling under pressure (DMCUP), "standard" cycle with pressure and temperature reduced simultaneously and isothermal presure release.…
We use low energy optical spectroscopy and first principles LDA+DMFT calculations to test the hypothesis that the anomalous transport properties of strongly correlated metals originate in the strong temperature dependence of their…
First-principles studies were performed on two Mn-based ferrimagnetic Heusler compounds with L21 and B2 structures, that is, Mn2VZ (Z = Al or Ga). The aim was to investigate their magnetic properties, electronic structures, and…
We have grown intermetallic ErPd$_2$Si$_2$ single crystals employing laser-diodes with the floating-zone method. The temperature-dependent crystallography was determined using synchrotron and in-house X-ray powder diffraction measurements…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
Magnetization relaxation in the two-dimensional itinerant ferromagnetic van der Waals material Fe$_3$GeTe$_2$, below the Curie temperature, is fundamentally important for applications to low-dimensional spintronics devices. We use…
The finite-temperature transport properties of FeRh compounds are investigated by first-principles Density Functional Theory-based calculations. The focus is on the behavior of the longitudinal resistivity with rising temperature, which…
Actinide-bearing intermetallics display unusual electronic, magnetic, and physical properties which arise from the complex behavior of their 5$f$ electron orbitals. Temperature ($T$) effects on actinide intermetallics are well studied, but…
The intrinsic stacking fault energy (ISFE) $\gamma$ is a material parameter fundamental to the discussion of plastic deformation mechanisms in metals. Here, we scrutinize the temperature dependence of the ISFE of Au through accurate…