Related papers: First-Principles Study of Mg-Induced Phase Stabili…
Despite the common expectation that conjugated organic molecules on metals tend to adsorb in a flat-lying wetting layer, several recent studies have found strong indications for coverage-dependent transitions to upright-standing phases,…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
In a metallic manganite like La(2/3)Sr(1/3)MnO(3), the substitution of Mn(+3) by Ga(+3) dilutes the ferromagnetic order and locally cancels the Jahn-Teller distortion, without heavily affecting the crystal structure. One can thus follow the…
The pressure-induced polymorphism of binary octect compounds has long been considered a settled problem although the possible atomic disordering of some phases remains a puzzling observation. Taking GaP as a case study, we conclude, through…
An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…
We compute the Gilbert damping in (Ga,Mn)As based on the scattering theory of magnetization relaxation. The disorder scattering is included non-perturbatively. In the clean limit, the spin-pumping from the localized d-electrons to the…
The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…
Recent experiments demonstrated robust ferroelectricity in Mg-doped ZnO (ZMO) of the wurtzite structure, hinting at a promising strategy to substantially expand the list of ferroelectrics by doping conventional piezoelectrics. We…
Mg alloys containing long-period stacking ordered (LPSO) structures exhibit remarkably high tensile yield strength and ductility. They have been found in a variety of ternary Mg systems of the general form Mg-XL-XS, where XL and XS are…
This study demonstrates the direct correlation between the presence of the L2$_1$ ordered phase and the large enhancement in the thermoelectric performance of Fe$_2$VAl thin films deposited on MgO and Al$_2$O$_3$ substrates at temperatures…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
We studied for the first time the magnetic phase diagram of the rare-earth manganites series Gd$_{1-x}$Ca$_{x}$MnO$_{3}$ (GCMO) over the full concentration range based on density functional theory. GCMO has been shown to form solid…
We identify a possible mechanism of the plasmon instabilities in periodically gated two-dimensional electron systems with a modulated electron density (plasmonic crystals) under direct current. The instability occurs due to the amplified…
The interplay between the diffusion-controlled dynamics of a solidification front and the trajectory of a grain boundary groove at the solid-liquid interface is studied by means of thin-sample directional solidification experiments of a…
Co2FeAl (CFA) thin films with thickness varying from 10 nm to 115 nm have been deposited on MgO(001) substrates by magnetron sputtering and then capped by Ta or Cr layer. X-rays diffraction (XRD) revealed that the cubic $[001]$ CFA axis is…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
The stable and metastable configurations of interstitial Mg in GaN and its migration energy barriers are studied from first-principles calculations. In addition to the conventional octahedral (O, global energy minimum) and tetrahedral (T,…
Previous research focused on two different mechanisms of microstructure stabilization in alloys: thermodynamic stabilization by reducing the grain boundary (GB) free energy and kinetic stabilization by suppressing the GB mobility by solute…
Experiments on the formation of magnesium complexes in $^4$He nanodroplets were interpreted as the observation of the formation of weakly bound magnesium complexes. We present results for single Mg and Mg dimer solvation using the…