Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …

Antiferromagnets can encode information in their ordered magnetic structure, providing the
basis for future spintronic devices,–. The control and understanding of antiferromagnetic …

Antiferromagnets are normally thought of as materials with compensated magnetic
sublattices. This adds to their technological advantages but complicates readout of the …

The electronic and magnetic properties of the transition metal sesqui-oxides Cr 2 O 3, Ti 2 O
3, and Fe 2 O 3 have been calculated using the screened exchange (sX) hybrid density …

Using a combination of first-principles and magnetization-dynamics calculations, we study
the effect of the intense optical excitation of phonons on the magnetic behavior in insulating …

We report the direct observation of surface magnetization domains of the magnetoelectric Cr
2 O 3 using photoemission electron microscopy with magnetic circular dichroism contrast …

Whilst it has long been known that disorder profoundly affects transport properties, recent
measurements on a series of solid solution 3d-transition metal alloys reveal two orders of …

We present a Wannier-based method to calculate the Chern-Simons orbital magnetoelectric
coupling in the framework of first-principles density-functional theory. In view of recent …

As a major component of syngas (a mixture of hydrogen and carbon monoxide), activation of
hydrogen molecules on metal oxides plays a vital role in various hydrogenation reactions …

The structural, electronic, and magnetic properties for nondefective and defective structures
and the diffusion of both cations and anions in chromium oxide (α-Cr2O3) are investigated …