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Formation of twin boundaries during the growth of semiconductor nanowires is very common. However, the effects of such planar defects on the electronic and optical properties of nanowires are not very well understood. Here, we use a…
In this study, we investigate the ion-irradiation-induced phase transition in gallium oxide (Ga2O3) from the $\beta$ to the $\gamma$ phase, the role of defects during the transformation, and the quality of the resulting crystal structure.…
Ab initio calculations were applied to large size slabs simulations for determination of the properties of the principal structures of the stoichiometric GaN(0001) surface. The results are different from published previously: stoichiometric…
Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with…
There has been considerable interest in chalcogenide alloys with high concentrations of native vacancies that lead to properties desirable for thermoelectric and phase-change materials. Recently, vacancy ordering has been identified as the…
Small single crystals of Ga2(SexTe1-x)3 semiconductors, for x = 0.1, 0.2, 0.3, were obtained via modified Bridgman growth techniques. High-resolution powder x-ray diffractometry confirms a zincblende cubic structure, with additional…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
Functional properties of ferroelectrics and their change with time depend crucially on the defect structure. In particular, point defects and bias fields induced by defect dipoles modify the field hysteresis and play an important role in…
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…
Coexistence of superconducting and normal components in nanowires at currents below the critical (a "mixed" state) would have important consequences for the nature and range of potential applications of these systems. For clean samples, it…
The electron paramagnetic resonance study for an organic superconductor $\beta''$-(BEDT-TTF)$_{4}$[(H$_3$O)Ga(C$_2$O$_4$)$_3$]$\cdot$C$_6$H$_5$NO$_2$ reveals that superconductivity coexists uniformly with the charge ordered state in one…
Traditionally, the formation of off-stoichiometric compounds is believed to be the growth effect rather than the intrinsic tendency of the system. However, here, using the example of La3Te4, we demonstrate that in n-type gapped metals…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
In this work, we explore the role of atomistic-scale energetics on liquid-metal embrittlement of Al due to Ga. Ab initio and molecular mechanics were employed to probe the binding energies of vacancies and segregation energies of Ga for…
Integration of organic semiconductors into flexible electronics requires that their optoelectronic properties remain stable under mechanical deformation. Among these, the optical band gap governs exciton generation and limits photovoltaic…
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…
The synthetic construction of intracellular circuits is frequently hindered by a poor knowledge of appropriate kinetics and precise rate parameters. Here, we use generalized modeling (GM) to study the dynamical behavior of topological…
MgGa2O4 and MgAl2O4 have attracted significant interest due to their unique intrinsic persistent luminescence, offering promising potential for various applications. In this paper, from the perspective of defect physics, we systemically…