Related papers: A DFT study of structural, dynamical properties an…

We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…

Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…

Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

Using first principles calculations, we have studied the structural and elastic properties of SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure by the plane wave pseudopotential method based on the density functional theory (DFT) within the…

We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…

We report Raman scattering and visible to near-infrared absorption spectra of solid hydrogen under static pressure up to 285 GPa at 85-140 K. We obtain pressure dependences of vibron and phonon modes in agreement with previously determined…

We resolve the thermal motion of a high-stress silicon nitride nanobeam at frequencies far below its fundamental flexural resonance (3.4 MHz) using cavity-enhanced optical interferometry. Over two decades, the displacement spectrum is…

Both single layer Ga2O3 (SLGO) and graphene are attractive due to their respective electronic and mechanical properties such as wide bandgap and high electrical conductivity. Bringing them together by using van der Waals force to form a…

This paper discusses a few unique effects of ultra-thin-body double-gate NMOSFET that are arising from the bandstructure of the thin film Si channel. The bandstructure has been calculated using 10-orbital $sp^3d^5s^*$ tight-binding method.…

Simulation (molecular dynamics and Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]) and diffraction (x-ray and neutron) studies on nitromethane are compared aiming at the determination of the liquid structure. Beyond that, the…

Molecular-like carbon-nitrogen complexes in GaAs are investigated both experimentally and theoretically. Two characteristic high-frequency stretching modes at \num{1973} and \SI{2060}{cm^{-1}}, detected by Fourier transform infrared…

Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that both materials undergo a phase transformation upon thinning…

Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…

Combining single-layer two-dimensional semiconducting transition metal dichalcogenides (TMDs) with graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these…

An ab-initio investigation of structural parameters, elastic, electronic, thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has been carried out by the plane wave psedudopotential method based on density functional theory…

Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…

The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…

We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…

Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…