相关论文: Electronic and Lattice Dynamical Properties of Ti2…

While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti)S$_2$ binary alloys which have captured the interest…

In this work we revisit vast amount of existing data on physical properties of Ti-Zr-Nb-(Cu,Ni,Co) glassy alloys over a broad range of concentrations (from the high entropy range to that of conventional Cu-, Ni- or Co-rich alloys). By using…

The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and…

Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…

The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…

We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…

First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis,…

Structural, elastic, electronic and optical properties of laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated by using the first principle calculations. These calculations stand on density functional…

Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…

The electronic structure of BaTi2As2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by angle-resolved photoemission spectroscopy. The electronic structure shows multi-orbital nature and…

LaRh2X2 (X = Al, Ga, In) compounds crystallize in a tetragonal layered ThCr2Si2-type structure and belong to a family of low critical temperature superconductors. Using first-principles density functional theory calculations implemented in…

By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…

The Young's modulus of a two-dimensional truss-like structure is simulated by using the finite element method. A power-law expression is proposed for the effective Young's modulus of the system. The obtained numerical results are compared…

This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…

Through first-principles calculation based on the density functional theory (DFT) within the pseudo potential-plane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ and Cu$_2$HgSnSe$_4$…

The electronic structure, Fermi surface, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of…

The ability in experiments to control the relative twist angle between successive layers in two-dimensional (2D) materials offers a new approach to manipulating their electronic properties; we refer to this approach as "twistronics". A…

In this Part 2 we study further experimental properties of two-layer exchange flows in a stratified inclined duct (SID), which are turbulent, strongly-stratified, shear-driven, and continuously-forced. We analyse the same state-of-the-art…