Structural and Ferroelectric Transition in Few-Layer HfO_(2) Films by First Principles Calculations

The discovery of ferroelectricity in HfO_(2)-based materials with high dielectric constant has inspired tremendous research interest for next-generation electronic devices.Importantly,films structure and strain are key factors in exploration of ferroelectricity in fluorite-type oxide HfO_(2) films.Here we investigate the structures and straininduced ferroelectric transition in different phases of few-layer HfO_(2) films(layer number𝑁=1–5).It is found that HfO_(2) films for all phases are more stable with increasing films thickness.Among them,the Pmn2_(1)(110)-oriented film is most stable,and the films of𝑁=4,5 occur with a𝑃21 ferroelectric transition under tensile strain,resulting in polarization about 11.8μC/cm^(2) along in-plane𝑎-axis.The ferroelectric transition is caused by the strain,which induces the displacement of Hf and O atoms on the surface to non-centrosymmetric positions away from the original paraelectric positions,accompanied by the change of surface Hf–O bond lengths.More importantly,three new stable HfO_(2)2D structures are discovered,together with analyses of computed electronic structures,mechanical,and dielectric properties.This work provides guidance for theoretical and experimental study of the new structures and strain-tuned ferroelectricity in freestanding HfO_(2) films.

Application of Opening and Closing Morphology in Deep Learning-Based Brain Image Registration

In order to improve the registration accuracy of brain magnetic resonance images(MRI),some deep learning registration methods use segmentation images for training model.How-ever,the segmentation values are constant for each label,which leads to the gradient variation con-centrating on the boundary.Thus,the dense deformation field(DDF)is gathered on the boundary and there even appears folding phenomenon.In order to fully leverage the label information,the morphological opening and closing information maps are introduced to enlarge the non-zero gradi-ent regions and improve the accuracy of DDF estimation.The opening information maps supervise the registration model to focus on smaller,narrow brain regions.The closing information maps supervise the registration model to pay more attention to the complex boundary region.Then,opening and closing morphology networks(OC_Net)are designed to automatically generate open-ing and closing information maps to realize the end-to-end training process.Finally,a new registra-tion architecture,VM_(seg+oc),is proposed by combining OC_Net and VoxelMorph.Experimental results show that the registration accuracy of VM_(seg+oc) is significantly improved on LPBA40 and OASIS1 datasets.Especially,VM_(seg+oc) can well improve registration accuracy in smaller brain regions and narrow regions.

Two-Dimensional Electron Gas in MoSi_(2)N_(4)/VSi_(2)N_(4)Heterojunction by First Principles Calculation

Van der Waals(vdW)layered two-dimensional(2D)materials,which may have high carrier mobility,valley polarization,excellent mechanical properties and air stability,have been widely investigated before.We explore the possibility of producing a spin-polarized two-dimensional electron gas(2DEG)in the heterojunction composed of insulators MoSi_(2)N_(4)and VSi_(2)N_(4)by using first-principles calculations.Due to the charge transfer effect,the 2DEG at the interface of the MoSi_(2)N_(4)/VSi_(2)N_(4)heterojunction is found.Further,for different kinds of stacking of heterojunctions,lattice strain and electric fields can effectively tune the electronic structures and lead to metal-to-semiconductor transition.Under compressive strain or electric field parallel to c axis,the 2DEG disappears and band gap opening occurs.On the contrary,interlayer electron transfer enforces the system to become metallic under the condition of tensile strain or electric field anti-parallel to c axis.These changes are mainly attributed to electronic redistribution and orbitals’reconstruction.In addition,we reveal that MoSi_(2)N_(4)/VSi_(2)N_(4)lateral heterojunctions of armchair and zigzag edges exhibit different electronic properties,such as a large band gap semiconductor and a metallic state.Our findings provide insights into electronic band engineering of MoSi_(2)N_(4)/VSi_(2)N_(4)heterojunctions and pave the way for future spintronics applications.

Selected multiferroic perovskite oxides containing rare earth and transition metal elements

Multiferroic materials are currently the subject of intensive research worldwide, because of both their fundamental scientific problems and also possible technological applications. Among a number of candidates in the laboratories, compounds consisting of rare earth and transition metal perovskite oxides have very unusual structural and physical properties. In contrast to the so-called type I multiferroics, ferroelectricity may be induced by magnetic ordering or by applying external fields. In this review, the recent progress on the experimental and theoretical studies of some selected type II multiferroics is presented, with a focus on the perovskite oxides containing rare earth and transition metal elements. The rare earth orthoferrite crystals, rare earth titanate strained film, and rare earthbased superlattices are systematically reviewed to provide a broad overview on their promising electric, magnetic, and structural properties. The recent experimental advances in single-crystal growth by optical floating zone method are also presented. First-principles investigations, either supported by experimental results or awaiting for experimental verifications, are shown to offer useful guidance for the future applications of unconventional multiferroics.

A comprehensive first-principle study of borophene-based nano gas sensor with gold electrodes

Using density functional theory combined with nonequilibrium Green’s function method,the transport properties of borophene-based nano gas sensors with gold electrodes are calculated,and comprehensive understandings regarding the effects of gas molecules,MoS2 substrate and gold electrodes to the transport properties of borophene are made.Results show that borophene-based sensors can be used to detect and distinguish CO,NO,NO2 and NH3 gas molecules,MoS2 substrate leads to a nonlinear behavior on the current-voltage characteristic,and gold electrodes provide charges to borophene and form a potential barrier,which reduced the current values compared to the current of the systems without gold electrodes.Our studies not only provide useful information on the computationally design of borophene-based gas sensors,but also help understand the transport behaviors and underlying physics of 2D metallic materials with metal electrodes.

Defect-mediated Rashba engineering for optimizing electrical transport in thermoelectric BiTeI

The Rashba effect plays a vital role in electronic structures and related functional properties.The strength of the Rashba effect can be measured by the Rashba parameter α_(R);it is desirable to manipulate α_(R) to control the functional properties.The current work illustrates how α_(R) can be systematically tuned by doping,taking BiTeI as an example.