相关论文: A first-principles study of the electronic structu…

The results of electrical resistance (1.4 - 300 K), magnetization (2-300 K) and heat-capacity (2 - 50 K) measurements in Y$_2$PdGe$_3$, found to crystallize in a AlB$_2$-derived hexagonalstructure, are reported. The results establish that…

An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…

This article reports the structural and magnetic characterisation of a new hexagonal ($P6_3cm$) low-temperature phase of Ba$_3$Tb(BO$_3$)$_3$, isostructural with the heavier lanthanide borates with formula Ba$_3$Ln(BO$_3$)$_3$ (Ln = Dy-Lu).…

We perform first-principles calculations to explore electronic, thermodynamic, and dielectric properties of two-dimensional (2D) layered, alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice parameters, exfoliation…

Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…

Single-phase samples of Yb4LiGe4 and Yb5Ge4 were synthesized using high frequency (HF) heat treatment. Yb4LiGe4 crystallizes in orthorhombic space group Pnma with the Gd5Si4 type of crystal structure and lattice parameters a = 7.0571(1)…

In this letter we report the first room temperature gravimetric measurements of hydrogen absorption in nanoscale titanium-benzene complexes formed by laser ablation in a benzene atmosphere in a UHV chamber. We are able to obtain a 6% by…

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…

New ternary Mg-Ni-Mn intermetallics have been successfully synthesized by High Energy Ball Milling (HEBM) and have been studied as possible materials for efficient hydrogen storage applications. The microstructures of the as-cast and milled…

Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode…

On the basis of Bethe ansatz solution of one dimensional SU(4) Hubbard-like model, we study its thermodynamics properties by means of Yang-Yang thermodynamics Bethe ansatz. The Land\'e $g$ factor is taken into account so as to describe…

We present ab initio results for substitutions in the promising hydrogen-storage material NH3BH3 to lower its hydrogen desorption temperature. Substitutions have already been investigated with significant success recently, but in all cases…

In this work, we present structural, electronic, magnetic, mechanical and transport properties of equiatomic quaternary Heusler alloy, CoRhMnGe using both theoretical and experimental techniques. A detailed structural analysis is performed…

The Lithium-Boron Reactive Hydride Composite System (Li-RHC) (2 LiH + MgB$_{2}$ / 2 LiBH$_{4}$ + MgH$_{2}$) is a high-temperature hydrogen storage material suitable for energy storage applications. Herein, a comprehensive gas-solid kinetic…

We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW…

The crystal structure of barium-germanium clathrate Ba6Ge25 was studied using neutron powder diffraction in the temperature range 20-300K. The compound was found to be cubic (S.G. P4_1 23) in the entire temperature range. However, the…

Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…

The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…

Being the simplest element with just one electron and proton the electronic structure of the Hydrogen atom is known exactly. However, this does not hold for the complex interplay between them in a solid and in particular not at high…

Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk…