Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demonstrates the fast growing interest in this field. In these studies, the first-principles calculation has played a pioneer role in the experiment explanation, mechanism discovery and prediction of novel multiferroics or magnetoelectric materials. In this review, we discuss, by no means comprehensively, the extensive applications and successful achievements of first-principles approach in the study of multiferroicity, magnetoelectric effect and tunnel junctions. In particular, we introduce some our recently developed methods, e.g., the orbital selective external potential method, which prove to be powerful tools in the finding of mechanisms responsible for the intriguing phenomena occurred in multiferroics or magnetoelectric materials. We also summarize first-principles studies on three types of electric control of magnetism, which is the common goal of both spintronics and multiferroics. Our review offers in depth understanding on the origin of ferroelectricity in transition metal oxides, and the coexistence of ferroelectricity and ordered magnetism, and might be helpful to explore novel multiferroic or magnetoelectric materials in the future.
Manipulation of spin states via purely electric means forms the research branch "all-electric spintronics".In this paper,we briefly review recent progress relating to the all-electric spintronics,including electric-field control of Rashba spin-orbit coupling,magnetic anisotropy,exchange bias,ferromagnetism,and other forms of magnetoelectric coupling.Special focus is given to surface/interface systems,including semiconductor(oxide) heterostructures,magnetic/nonmagnetic surfaces,semiconductor-metal interfaces,and other nanostructures,which can be good candidates for functional materials for spintronic.
GONG ShiJingDING HangChenZHU WanJiaoDUAN ChunGangZHU ZiQiangCHU JunHao
The monolayer arsenic in the puckered honeycomb structure was recently predicted to be a stable two-dimensional layered semiconductor and therefore named arsenene. Unfortunately, it has an indirect band gap, which limits its practical application. Using first-principles calculations, we show that the band gaps of few-layer arsenic have an indirect-direct transition as the number of arsenic layers(n) increases from n=1 to n=2. As n increases from n=2 to infinity, the stacking of the puckered honeycomb arsenic layers forms the orthorhombic arsenic crystal ??-As, arsenolamprite), which has a similar structure to the black phosphorus and also has a direct band gap. This indirect-direct transition stems from the distinct quantum-confinement effect on the indirect and direct band-edge states with different wavefunction distribution. The strain effect on these electronic states is also studied, showing that the in-plane strains can induce very different shift of the indirect and direct band edges, and thus inducing an indirect-direct band gap transition too. The band gap dependence on strain is non-monotonic, with both positive and negative deformation potentials. Although the gap of arsenene opens between As p-p bands, the spin-orbit interaction decreases the gap by only 0.02 e V, which is much smaller than the decrease in Ga As with an s-p band gap. The calculated band gaps of arsenene and ?-As using the hybrid functional are 1.4 and 0.4 e V respectively, which are comparable to those of phosphorene and black phosphorus.
