GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a temperature Tc well below the melting point. Its consequences on material properties are studied within the framework of Car-Parrinello molecular dynamics and density-functional theory. No in-gap states develop as the structural transition takes place, so that these phase-change materials remain semiconducting below and above Tc. As the in-plane lattice transforms from a rectangle onto a square at Tc, the electronic, spin, optical, and piezo-electric properties dramatically depart from earlier predictions. Indeed, the Y − and X−points in the Brillouin zone become effectively equivalent at Tc, leading to a symmetric electronic structure. The spin polarization at the conduction valley edge vanishes, and the hole conductivity must display an anomalous thermal increase at Tc. The linear optical absorption band edge must change its polarization as well, making this structural and electronic evolution verifiable by optical means. Much excitement has been drawn by theoretical predictions of giant piezo-electricity and ferroelectricity in these materials, and we estimate a pyroelectric response of about 3×10 −12 C/Km here. These results uncover the fundamental role of temperature as a control knob for the physical properties of few-layer group-IV monochalcogenides.

The quest for multiferroic materials with ferroelectric and ferromagnetic properties at room temperature continues to be fuelled by the promise of novel devices. Moreover, being able to tune the electrical polarization and the paramagnetic-to-ferromagnetic transition temperature constitutes another current research direction of fundamental and technological importance. Here we report on the first-principles-based prediction of a specific class of materialsnamely, R 2 NiMnO 6 /La 2 NiMnO 6 superlattices where R is a rare-earth ion-that exhibit an electrical polarization and strong ferromagnetic order near room temperature, and whose electrical and ferromagnetic properties can be tuned by means of chemical pressure and/or epitaxial strain. Analysis of the first-principles results naturally explains the origins of these highly desired features.

First-principles calculations are performed to revisit properties of (001) epitaxial BiFeO(3) (BFO) and PbTiO(3) thin films under tensile strain. While these two films possess different ground states when experiencing no misfit strain, they both exhibit the same, previously unknown phase for tensile strains above ≃5% at T = 0 K. This novel state is of orthorhombic Pmc2(1) symmetry and is macroscopically characterized by a large in-plane polarization coexisting with oxygen octahedra tilting in-phase about the out-of-plane direction. On a microscopic point of view, this Pmc2(1) state exhibits short atomic bonds and zigzag cation displacement patterns, unlike conventional ferroelectric phases and typical domains. Such unusual inhomogeneous patterns originate from the coexistence of polar and antiferroelectric distortions having the same magnitude and lead BFO films to be the first known material for which orbital ordering coexists with a large polarization. Furthermore, this Pmc2(1) state is also found in other perovskite films under tensile strain, which emphasizes its generality.

The control of optical fields is usually achieved through the electro-optic or acousto-optic effect in single-crystal ferroelectric or polar compounds such as LiNbO3 or quartz. In recent years, tremendous progress has been made in ferroelectric oxide thin film technology—a field which is now a strong driving force in areas such as electronics, spintronics and photovoltaics. Here, we apply epitaxial strain engineering to tune the optical response of BiFeO3 thin films, and find a very large variation of the optical index with strain, corresponding to an effective elasto-optic coefficient larger than that of quartz. We observe a concomitant strain-driven variation in light absorption—reminiscent of piezochromism—which we show can be manipulated by an electric field. This constitutes an electrochromic effect that is reversible, remanent and not driven by defects. These findings broaden the potential of multiferroics towards photonics and thin film acousto-optic devices, and suggest exciting device opportunities arising from the coupling of ferroic, piezoelectric and optical responses.

In this study, we describe a new experimental approach based on constant-current scanning tunneling spectroscopy to controllably and reversibly pull freestanding graphene membranes up to 35 nm from their equilibrium height. In addition, we present scanning tunneling microscopy (STM) images of freestanding graphene membranes with atomic resolution. Atomic-scale corrugation amplitudes 20 times larger than the STM electronic corrugation for graphene on a substrate were observed. The freestanding graphene membrane responds to a local attractive force created at the STM tip as a highly-conductive yet flexible grounding plane with an elastic restoring force. We indicate possible applications of our method in the controlled creation of pseudo-magnetic fields by strain on single-layer graphene.PACS numbers: 68.65. Pq, 68.37.Ef, 31.15.aq

No abstract

How to cite:Please refer to published version for the most recent bibliographic citation information. If a published version is known of, the repository item page linked to above, will contain details on accessing it.

We report a first-principles study of the recently predicted Pmc21 phase of the multiferroic BiFeO3 material, revealing a novel magnetoelectric effect that makes it possible to control magnetism with an electric field. The effect can be viewed as a two-step process: Switching the polarization first results in the change of the sense of the rotation of the oxygen octahedra, which in turn induces the switching of the secondary magnetic order parameter. The first step is governed by an original trilinear-coupling energy between polarization, octahedral tilting, and an antiferroelectric distortion. The second step is controlled by another trilinear coupling, this one involving the predominant and secondary magnetic orders as well as the oxygen octahedral tilting. In contrast with other trilinear-coupling effects in the literature, the present ones occur in a simple ABO3 perovskite and involve a large polarization.