Related papers: First-Principles Study of Mg-Induced Phase Stabili…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…
We present a detailed investigation of the mechanisms at play for the incorporation of In and Mg on the GaN(0001) surface during plasma-assisted molecular beam epitaxy (PAMBE). First, we have studied the kinetics of In desorption in the…
Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…
Recently reported remarkably high radiation tolerance of $\gamma$/$\beta$-Ga$_2$O$_3$ double-polymorphic structure brings this ultrawide bandgap semiconductor to the frontiers of power electronics applications that are able to operate in…
We have investigated Mg intercalation into orthorhombic V$_2$O$_5$, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground state Mg$_x$V$_2$O$_5$ configurations and by developing a cluster expansion…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
A small fraction of phosphorus (up to 10 %) was incorporated in ferromagnetic (Ga,Mn)As epilayers grown on a GaAs substrate. P incorporation allows reducing the epitaxial strain or even change its sign, resulting in strong modifications of…
A combination of high-resolution x-ray diffraction and a new technique of x-ray standing wave uorescence at grazing incidence is employed to study the structure of (Ga,Mn)As diluted magnetic semiconductor and its changes during post-growth…
Using density-functional ab initio calculations, we provide a revised phase diagram of (Ga$_{1-x}$In$_{x})_2$O$_3$. Three phases --monoclinic, hexagonal, cubic bixbyite-- compete for the ground state. In particular, in the $x$$\sim$0.5…
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…
We explore the U-Ge phase diagram using thin film growth by co-deposition of U and Ge via d.c. magnetron sputtering. Using three different single crystal substrates - MgO, CaF$_2$ and SrTiO$_3$ - we have stabilised mixed phase films of…
Annealing Mg-implanted homoepitaxial GaN at temperatures at or above 1400 {\deg}C eliminates the formation of inversion domains and leads to improved dopant activation efficiency. Extended defects in the form of inversion domains contain…
$\beta$-Ga$_2$O$_3$ is a promising ultra-wide bandgap semiconductor whose properties can be further enhanced by alloying with Al. Here, using atomic-resolution scanning transmission electron microscopy (STEM), we find the…
Gallium oxide with a corundum structure ({\alpha}-Ga2O3) has recently attracted great attention in view of electronic and photonic applications due to its unique properties including a wide band gap exceeding that of the most stable beta…
$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…
By means of DFT-based first-principles calculations, we examine two polymorphs of the newly synthesized 1111-like MgFeSeO as possible new superconducting systems. We have found that the polymorph with blocks [MgO], where Mg atoms are placed…
We present results of a numerical analysis of magnon spectra in supercells simulating two-dimensional and bulk random diluted ferromagnets with long-ranged pair exchange interactions. We show that low-energy spectral regions for these…