Related papers: First-Principles Study of Mg-Induced Phase Stabili…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…
The effect of Mg $\delta$-doping on the structural, electrical and optical properties of GaN grown $\textsl{via}$ metalorganic vapor phase epitaxy has been studied using transmission electron microscopy, secondary ion mass spectroscopy,…
Nominally phase-pure $\gamma$-$Ga_2O_3$ was deposited on (100) $MgAl_2O_4$ within a narrow temperature window centered at $\sim$470 $^{\circ}$C using metal-organic chemical vapor deposition (MOCVD). The film deposited at 440 $^{\circ}$C…
Ga$_2$O$_3$ and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga$_2$O$_3$ offers potential for electronic structure engineering, which is of particular interest for a…
Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…
In the present study we have demonstrated epitaxial stabilization of the metastable magnetically-hard $\varepsilon$-Fe$_2$O$_3$ phase on top of a thin MgO(111) buffer layer grown onto the GaN (0001) surface. The primary purpose to introduce…
The chemical, structural, mechanical, and dynamical stabilities of the $\alpha$- and $\beta$-Ga$_2$O$_3$ are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon…
Phase transitions in metastable $\alpha$-, $\kappa(\epsilon)$-, and $\gamma$-Ga$_2$O$_3$ films to thermodynamically stable $\beta$-Ga$_2$O$_3$ during annealing in air, N$_2$, and vacuum have been systematically investigated via in-situ…
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability.…
Its piezo- and potentially ferroelectric properties make the metastable kappa polymorph of Ga$_2$O$_3$ an interesting material for multiple applications, while In-incorporation into any polymorphs of Ga$_2$O$_3$ allows to lower their…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presence of Mo$_3$ clusters that can facilitate charge…
Polymorphs are common in nature and can be stabilized by applying external pressure in materials. The pressure/strain can also be induced by the gradually accumulated radiation disorder. However, in semiconductors, the radiation disorder…
Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R$\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of…
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…
The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
The local chemistry, structure, and magnetism of (Ga,Fe)N nanocomposites grown by metal organic vapor phase epitaxy is studied by high resolution synchrotron x-ray diffraction and absorption, transmission electron microscopy, and…
Gallium oxide (Ga2O3) can be crystallized in several polymorphs exhibiting different physical properties. In this work, polymorphic structures consisting of the cubic defective spinel (gamma) film on the top of the monoclinic (beta)…
First principles density functional theory calculations within the GGA+U approximation were performed for LiMn$_{1-x}$M$_x$O$_{2}$, a candidate cathode material for lithium-ion batteries, with ($x=0.25$, M=Ni, Fe, Co, Mg), to investigate…
Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li, Na prefer…