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Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…
We investigated the superconducting (SC) properties of Ta-Nb-Hf-Zr-Ti high-entropy alloy (HEA) thin films with 0.5% weight C additives. The C additives stabilize the structural properties and enhance the SC critical properties, including…
Using the plane wave pseudopotential method within the density functional theory with the generalized gradient approximation for exchange and correlation potential, we have calculated adsorption energies (Ead), diffusion barriers and the…
The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the $^4$He-$^3$He interface. This is in agreement with…
Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure,…
Hydrogen, introduced into crystalline (c-) or amorphous (a-) silicon (Si), plays an important role in improving Si properties for photovoltaics application. Low temperature proton implantation in c-Si and a-Si or H-doping of Si films…
Understanding interfacial thermal transport is essential for improving thermal management in high-speed power electronic devices, where the efficient removal of excess heat is a critical challenge. In this study, a machine learning…
Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Therefore, we use first-principles calculations to…
Optical measurements and band structure calculations are reported on 3D Dirac materials. The electronic properties associated with the Dirac cone are identified in the reflectivity spectra of Cd$_3$As$_2$ and Na$_3$Bi single crystals. In…
This work reports the strain effect on the electrical properties of highly doped n-type single crystalline cubic silicon carbide (3C-SiC) transferred onto a 6-inch glass substrate employing an anodic bonding technique. The experimental data…
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by density functional theory calculations, starting from a…
Silicon carbide (SiC) hosts many interesting defects that can potentially serve as qubits for a range of advanced quantum technologies. Some of them have very interesting properties, making them potentially useful, e.g. as interfaces…
A microscopic version of the Continuum Discretized Coupled Channel (CDCC) method is used to investigate $^{6}$He scattering on $^{27}$Al, $^{58}$Ni, $^{120}$Sn, and $^{208}$Pb at energies around the Coulomb barrier. The $^{6}$He nucleus is…
Spallation source dedicated for neutron scattering experiments, as well as multi-purpose facilities serving several applications call for pulsed mode operation of a high intensity proton linac. There is general agreement on the…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
The kinetics of E' centers (silicon dangling bonds) induced by 4.7eV pulsed laser irradiation in dry fused silica was investigated by in situ optical absorption spectroscopy. The stability of the defects, conditioned by reaction with mobile…
A nitridation annealing process is well employed to reduce interface trap states that degrade the channel mobility of 4H-SiC/SiO${}_2$ metal-oxide-semiconductor field-effect transistor. In recent experiments, the existence of high N-atom…
First-principles calculations based on Density functional theory (DFT) and Heyd, Scuseria and Ernzerhof (HSE) adopt PBE approximation-a new version of the generalized gradient approximation (GGA). It has studied lattice parameter,…
We extend previous calculations of the zero temperature superfluid fraction $f_s$ (SFF) {\it vs} localization, from the fcc lattice to the experimentally realized (for solid $^4$He) hcp and bcc lattices. The superfluid velocity is assumed…
In the Large helical device, a change of energetic particle mode is observed as He concentration is varied in ion-ITB type experiments, having constant electron density and input heating power but with a clear increase of central ion…