Related papers: First-Principles Study of Mg-Induced Phase Stabili…
We report the synthesis of alpha-Fe1.4Ga0.6O3 compound and present its structural phase stability and interesting magnetic, dielectric and photo-absorption properties. In our work Ga doped alpha-Fe2O3 samples are well stabilized in alpha…
Neutron diffraction experiments of TmFeO$_3$ single crystals were performed in the external magnetic fields. The field along $c$-axis increases temperature of spin-reorientation transition $T_{SR}$ from phase ${\Gamma}4$ to ${\Gamma}2$.…
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Teller (JT) distortions of Mn$^{3+}$, Mn migration, and phase…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Based on {\em ab initio} density functional calculations, we propose $\gamma$-P and $\delta$-P as two additional stable structural phases of layered phosphorus besides the layered $\alpha$-P (black) and $\beta$-P (blue) phosphorus…
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…
While most calculations on the properties of the ferromagnetic semiconductor GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn$_{Ga}$), we investigate here whether alternate lattice sites are favored and what the magnetic…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
Extensive studies on the impact of bismuth incorporation into the (Ga,Mn)As prototype dilute ferromagnetic semiconductor (DFS) on its structural, magnetic and magnetotransport properties are summarized in this review. Thin epitaxial layers…
Triacylglycerols (TAGs) are among the most important ingredients in food, cosmetic and pharmaceutical products. Many physical properties of such products, incl. morphology, texture and rheology, are determined by the phase behaviour of the…
Radiation tolerance is determined as the ability of crystalline materials to withstand the accumulation of the radiation induced disorder. Nevertheless, for sufficiently high fluences, in all by far known semiconductors it ends up with…
$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optical properties of dyes, and charge transport properties of…
The effect of doping spinel LiMn2O4 with chromium and magnesium has been studied using the first-principles spin density functional theory within GGA (generalized gradient approximation) and GGA+U. We find that GGA and GGA+U give different…
The stabilization of macromolecules is fundamental to developing biological formulations, such as vaccines and protein therapeutics. In this study, we employ coarse grained polymer models to investigate the impact of four sugars:…
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…
The effect of Mg codoping and its deposition mode on the Fe distribution in (Ga,Fe)N layers grown by metalorganic vapor phase epitaxy is investigated. Both homogeneously- and digitally-Mg codoped samples are considered and contrasted to the…
We propose, based on ab initio calculations, that the ground state (001) surface of $\alpha$-Ga should be covered by two layers of GaIII, a denser phase which is stable in the bulk only at high pressure and temperature. We discuss how this…
The development of CdMgO ternary alloy with a single cubic phase is challenging but meaningful work for technological advancement. In this work, we have grown a series of Cd1-xMgxO ternary random alloys with various Mg concentrations (x =…
The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanical properties, which are suitable for high-temperature…