相关论文: Characterization of the nitrogen split interstitia…
We investigated the superfluid properties of the inner crust of neutron stars, solving the Hartree-Fock-Bogoliubov equations in spherical Wigner-Seitz cells. Using realistic two-body interactions in the pairing channel, we studied in detail…
We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
The properties of the strongly interacting edge states of two dimensional topological insulators in the presence of two particle backscattering are investigated. We find an anomalous behavior of the density-density correlation functions,…
We report density functional study of alternate fullerene-like cage structures and finite closed capped single-wall nanotubes of aluminum nitride. The cages and nanotubes studied are modeled as Al24N24, Al28N28, Al32N32, Al36N36, Al48N48,…
A solid-state quantum emitter is one of the indispensable components for optical quantum technologies. Ideally, an emitter should have a compatible wavelength for efficient coupling to other components in a quantum network. It is therefore…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
In this study, by means of classical molecular dynamics simulations, we investigated the thermal transport properties of hexagonal single-layer, zinc-blend and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the…
New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4). A state of the art implementation of the Density Functional Theory is used to analyze the experimental crystal structure, the…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…
Unraveling the interplay between density-wave (DW) instabilities and multi-orbital physics is critical for understanding superconductivity in Ruddlesden-Popper nickelates, yet intrinsic electronic features have been persistently obscured by…
This dissertation focuses on a theoretical study of interacting electrons in one dimension. The research elucidates the ground state (zero temperature) electronic phase diagram of an aluminum arsenide quantum wire which is an example of an…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on…
A novel method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is reported. Nanowires consisting of 100% wurtzite and nanowires presenting zinc-blende/wurtzite polytypism are…
The theory of the interaction of electrons with acoustic phonons in multilayer nitride-based AlN/GaN nanostructures was developed for the first time at $T\geqslant 0$ using the method of finite-temperature Green's functions and Dyson…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…