Related papers: Complexions at the Iron-Magnetite Interface
Although FFT-based methods are renowned for their numerical efficiency and stability, traditional discretizations fail to capture material interfaces that are not aligned with the grid, resulting in suboptimal accuracy. To address this…
Iron-bearing oxides undergo a series of pressure-induced electronic, spin and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
Artificial crystals synthesized by atomic-scale epitaxy provides the ability to control the dimensions of the quantum phases and associated phase transitions via precise thickness modulation. In particular, reduction in dimensionality via…
A salient feature of topological phases are surface states and many of the widely studied physical properties are directly tied to their existence. Although less explored, a variety of topological phases can however similarly be…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
The (111) facet of magnetite (Fe$_3$O$_4$) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density functional theory (DFT)…
Interface states in photonic crystals usually require defects or surface/interface decorations. We show here that one can control interface states in 1D photonic crystals through the engineering of geometrical phase such that interface…
Polar catastrophe at the interface of oxide materials with strongly correlated electrons has triggered a flurry of new research activities. The expectations are that the design of such advanced interfaces will become a powerful route to…
I use the method of classical density-functional theory in the weighted-density approximation of Tarazona to investigate the phase diagram and the interface structure of a two-dimensional lattice-gas model with three phases -- vapour,…
We study magnetic phases of two-component mixtures of ultracold fermions with repulsive interactions in optical lattices in the presence of hopping imbalance. Our analysis is based on dynamical mean-field theory (DMFT) and its real-space…
Finding new collective electronic states in materials is one of the fundamental goals of condensed matter physics. Atomic-scale superlattices formed from transition metal oxides are a particularly appealing hunting ground for new physics.…
CoFe2O4/Co-Fe magnetic composites are usually prepared through partial reduction of CoFe2O4, which often yields monoxides (i.e., FeO, CoO) as secondary phases. Since these compounds are paramagnetic at ambient conditions, the presence of a…
We present an investigation on the structural and magnetic properties of the interfaces of $\mathrm{Fe_3O_4/MgO(001)}$ and $\mathrm{Fe_3O_4/NiO/MgO(001)}$ by extracting cation-selective magnetooptical depth profiles by means of x-ray…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
We have probed the interface of a ferromagnetic/semiconductor (FM/SC) heterojunction by a combined high resolution photoemission spectroscopy and x-ray photoelectron diffraction study. Fe/ZnSe(001) is considered as an example of a very low…