Related papers: The temperature-dependent elastic properties of B2…
Extremely large magnetoresistance (XMR) was recently discovered in WTe$_2$, triggering extensive research on this material regarding the XMR origin. Since WTe$_2$ is a layered compound with metal layers sandwiched between adjacent…
We probe, using a model system, elastic and kinetic energies for sheared granular materials. For large enough $P/E_y$ (pressure/Young's modulus) and $P/\rho v^2$ ($P/$kinetic energy density) elastic dominates kinetic energy, and energy…
Growth parameters play a significant role in the crystal quality and physical properties of layered materials. Here we present a case study on a van der Waals magnetic NbFeTe2 material. Two different types of polymorphic NbFeTe2 phases,…
TM-doped IrTe2(TM=Mn, Fe, Co, Ni) compounds were synthesized by solid state reaction. Single crystal x-ray diffraction experiments indicate that part of the doped TM ions (TM=Fe, Co, and Ni) substitute for Ir, and the rest intercalate into…
Interlayer coupling in two-dimensional (2D) layered nanomaterials can provide us novel strategies to evoke their superior properties, such as the exotic flat bands and unconventional superconductivity of twisted layers, the formation of…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
The electronic structure and intrinsic magnetic properties of $\text{Fe}_2\text{AlB}_2$-related compounds and their alloys have been investigated using density functional theory. For $\text{Fe}_2\text{AlB}_2$, the crystallographic $a$ axis…
The thermoelectric power (TEP) measurements have been carried out to investigate the changes in the electronic structure associated with the intermartensitic and martensitic transitions in Ni$_{2+x}$Mn$_{1-x}$Ga (0 $\le$ x $\le$ 0.19). The…
Fiber-reinforced composites (FRC) provide structural systems with unique features that appeal to various civilian and military sectors. Often, one needs to modulate the temperature field to achieve the intended functionalities (e.g.,…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional theory (DFT) calculations. The lattice constants in good accord…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
Heusler type compounds have long been recognized as potential thermoelectric (TE) materials. Here, the experimentally observed TE properties of Fe$_{2}$VAl are understood through electronic structure calculations in the temperature range of…
While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
We provide optical reflectivity data collected over a broad spectral range and as a function of temperature on the ErTe$_3$ and HoTe$_3$ materials, which undergo two consecutive charge-density-wave (CDW) phase transitions at $T_{CDW1}$= 265…
In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…
The effect of the electron temperature on both the light absorption and the scattering by metal nanoparticles (MNs) with excitation of the surface plasmon electron vibrations is studied in the framework of the kinetic theory. The formulae…