Related papers: Universal Stability of Ga Split Vacancies across \…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
We investigate the effects of alloying and growth orientation on the properties of the ultra-wide bandgap semiconductor \beta-Ga2O3 and pseudomorphic AlGaO alloy heterojunctions. Band offsets are computed from first principles using density…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…
Splitting-type variational problems \[ \int_\Omega \sum_{i=1}^n f_i(\partial_i w) dx \to \min \] with superlinear growth conditions are studied by assuming \[ h_i(t) \leq f''_i(t) \leq H_i(t) \] with suitable functions $h_i$, $H_i$:…
The iron-based superconductors allow for a zoo of possible order parameters due to their orbital degrees of freedom. These order parameters are often written in an orbital basis, as this allows to distinguish their different symmetry.…
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence…
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…
High-quality dielectric-semiconductor interfaces are critical for reliable high-performance transistors. We report the in-situ metalorganic chemical vapor deposition (MOCVD) of Al$_2$O$_3$ on $\beta$-Ga$_2$O$_3$ as a potentially better…
Previous analytical studies of on-line Independent Component Analysis (ICA) learning rules have focussed on asymptotic stability and efficiency. In practice the transient stages of learning will often be more significant in determining the…
Doping of the ultrawide band gap semicodnctor LiGaO$_2$ ($E_g=5.6$ eV) with N$_2$, NO and O$_2$ molecules placed in either Ga or Li-vacancies is studied using first-principles calculations. These molecular dopants are considered as…
Cloud computing is becoming increasingly popular as a platform for distributed training of deep neural networks. Synchronous stochastic gradient descent (SSGD) suffers from substantial slowdowns due to stragglers if the environment is…
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,…
Optically addressable spin defects in wide-bandgap semiconductors are promising building blocks for quantum sensing and quantum networks. Establishing their atomic structure is essential for understanding functionality and enabling…
We have performed a first-principles study of the p- and n-type conductivity in CuIn$_{1-x}$Ga$_x$Se$_{2}$ due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with $x$ due…
Defects are crucial in determining a variety of material properties especially in low dimensions. In this work, we study point defects in monolayer alpha-phase Ruthenium (III) chloride (alpha-RuCl3), a promising candidate to realize quantum…
The performance of ultra-wide band gap materials like $\beta$-Ga$_\mathrm{2}$O$_\mathrm{3}$ is critically dependent on achieving high average electric fields within the active region of the device. In this report, we show that high-k gate…
Elemental gallium can exist in several phases under ambient conditions. The stable $\alpha$ phase has a superconducting transition temperature, $T_c$, of 0.9~K. By contrast, the $T_c$ of the metastable $\beta$ phase is around 6~K. To…
We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good…