Related papers: First-Principles Study of Mg-Induced Phase Stabili…
Magnesium (Mg) has mechanical properties similar to bone tissue, and Mg ions take part in the metabolism. This makes Mg of interest for biocompatible degradable body implants, provided that its high corrosion rate can be inhibited. Slightly…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…
The light elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. We investigate the diffusion of these solutes by determining…
Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after nearly completion of a dense O adlayer (\theta_tot = 1.0…
A recent report [Kiguchi {\it et al.}, Phys. Rev. B {\bf 68}, 115402 (2003)] that the (111) surface of 5 MgO layers grown epitaxially on Ag(111) becomes metallic to reduce the electric dipole moment raises a question of what will happen…
Temperature-driven phase transition is a long-standing frontier in material science, among which the most common phenomenon is the transition from a low-temperature magnetic-ordered phase to a high-temperature paramagnetic phase. A…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
The phase behavior of stabilized dispersions of macromolecules is most easily described in terms of the effective interaction between the centers of mass of solute particles. For molecules like polymer chains, dendrimers, etc., the…
We examine the intrinsic mechanism of ferromagnetism in dilute magnetic semiconductors by analyzing the trends in the electronic structure as the host is changed from GaN to GaP, GaAs and GaSb, keeping the transition metal impurity fixed.…
The discovery of ferromagnetism in Mn doped GaAs [1] has ignited interest in the development of semiconductor technologies based on electron spin and has led to several proof-of-concept spintronic devices [2-4]. A major hurdle for realistic…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…
We investigated slow relaxations of the magnetostriction and residual magnetostriction of the phase-separated system (Eu$_{1-x}$Gd$_{x}$)$_{0.6}$Sr$_{0.4}$MnO$_3$, in which the metamagnetic transition from a paramagnetic insulating state to…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
A range of high quality Ga1-xMnxN layers have been grown by molecular beam epitaxy with manganese concentration 0.2 < x < 10%, having the x value tuned by changing the growth temperature (Tg) between 700 and 590 {\deg}C, respectively. We…
We have carried out a detailed experimental investigation on CuO using dielectric constant, ac resistance, Raman spectroscopy and X-ray diffraction measurements at high pressures and room temperature. Both dielectric constant and dielectric…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…