相关论文: Optoelectronics and defect levels in hydroxyapatit…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
HgTe is a versatile topological material and has enabled the realization of a variety of topological states, including two- and three-dimensional (3D) topological insulators and topological semimetals. Nevertheless, a quantitative…
An analytical expression for the transfer integral HAB between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including orbital…
Being a flexible wide band gap semiconductor, hexagonal boron nitride (h-BN) has great potential for technological applications like efficient deep ultraviolet light sources, building block for two-dimensional heterostructures and room…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
Coherent Tunneling Adiabatic Passage (CTAP) has been proposed as a long-range physical qubit transport mechanism in solid-state quantum computing architectures. Although the mechanism can be implemented in either a chain of quantum dots or…
Landau-level spectroscopy, the optical analysis of electrons in materials subject to a strong magnetic field, is a versatile probe of the electronic band structure and has been successfully used in the identification of novel states of…
Band gap energy of an organic molecule can be reduced by intermolecular interaction enhancement, and thus, certain polycyclic aromatic hydrocarbons (PAHs), which are insulators with wide band gaps, are expected to undergo insulator-metal…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
High-order above-threshold ionization (HATI) spectrum in IR+XUV two-color laser fields has been investigated. We found that the quantum features corresponding to the absorption of the XUV photon is well illustrated by a peculiar dip…
This work presents a comprehensive investigation of the HH alloy NaVAs using first - principles methods, emphasizing its potential applications in various fields, including spintronics, thermoelectrics, and optoelectronics. We utilized…
Electronic trap states are a critical yet unavoidable aspect of semiconductor devices, impacting performance of various electronic devices such as transistors, memory devices, solar cells, and LEDs. The density, energy level, and position…
Hydrogen-terminated diamond is known for its p-type surface conductivity, which arises from a near-surface hole accumulation layer induced by adsorbed acceptor species. Here, we demonstrate that these surface acceptors also form optically…
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,…
The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals…
Recently it has been discovered that lanthanum, yttrium, and other metal hydride films show dramatic changes in the optical properties at the metal-insulator transition. Such changes on a high energy scale suggest the electronic structure…
Van der Waals heterostructures give access to a wide variety of new phenomena that emerge thanks to the combination of properties brought in by the constituent layered materials. We show here that owing to an enhanced interaction cross…