arXiv subjects

Menghao Wu

Publications and source records attributed to Menghao Wu.

23 records · Page 2Linked to original sources

arXiv2018

Unusual Ferroelectricity of Trans-Unitcell Ion-Displacement and Multiferroic Soliton in Sodium and Potassium Hydroxides

We show the first-principles evidence of a hitherto unreported type of ferroelectricity with ultra-long ion-displacement in sodium and potassium hydroxides. Even a small amount of proton vacancies can completely change the mode of proton-transfer from intra-unitcell to trans-unitcell, giving rise to multiferroic soliton with mobile magnetism and a tremendous polarization that can be orders of magnitude higher compared with most perovskite ferroelectrics. Their vertical polarizations of thin-film are robust against depolarizing field, rendering various designs of 2D ferroelectric field-transistors with non-destructive readout and ultra-high on/off ratio via sensing the switchable metallic/insulating state.

cond-mat.mtrl-sci↗

arXiv2018

Proton-transfer Ferroelectricity / Multiferroicity in Rutile Oxyhydroxides

Oxyhydroxide minerals like FeOOH have been a research focus in geology for studying the Earth interior, and also in chemistry for studying oxygen electrocatalysis activity. In this paper we provide first-principles evidence of a new class of ferroelectrics or multiferroics among them:GaOOH,InOOH,CrOOH,FeOOH, which are earth-abundant minerals and have been experimentally verified to possess distorted rutile structures, are ferroelectric with considerable polarizations(up to 24 muC/cm2) and piezoelectric coefficients. Their atomic-thick layer may possess vertical polarization robust against depolarizing field due to the formation of O-H O bonds that can hardly be symmetrized. Moreover,CrOOH (guyanaite) is revealed to be a combination of high-Tc in-plane type-I multiferroics and vertical type-II multiferroics, which is strain-tunable and may render a desirable coupling between magnetism and ferroelectricity. Supported by experimental evidence on reversible conversion between metal oxyhydroxides and dioxides and their nice lattice match that renders convenient epitaxial growth, heterostructure composed of oxyhydroxides and prevalent metal dioxides (e.g. TiO2, SnO2 and CrO2) may be constructed for various applications like ferroelectric field-effect transistors and multiferroic tunneling junctions.

cond-mat.mtrl-sci↗

arXiv2016

Conetronics in 2D Metal-Organic Frameworks: Double Dirac Cones, Magnetic Half Dirac Cones and Quantum Anomalous Hall Effect

Based on recently synthesized Ni3C12S12 class 2D metal-organic frameworks, we predict electronic properties of M3C12S12 and M3C12O12, where M is Zn, Cd, Hg, Be, or Mg with no M orbital contributions to bands near Fermi level. For M3C12S12, their band structures exhibit double Dirac cones with different Fermi velocities that are n and p type, respectively, which are switchable by few-percent strain. The crossing of two cones are symmetry-protected to be non-hybridizing, leading to two independent channels in 2D node-line semimetals at the same k-point akin to spin-channels in spintronics, rendering conetronics device possible. The node line rings right at their crossing, which are both electron and hole pockets at the Fermi level, can give rise to magnetoresistance that will not saturate when the magnetic field is infinitely large, due to perfect n-p compensation. For M3C12O12, together with conjugated metal-tricatecholate polymers M3(HHTP)2, the spin-polarized slow Dirac cone center is pinned precisely at the Fermi level, making the systems conducting in only one spin or cone channel. Quantum anomalous Hall effect can arise in MOFs with non-negligible spin-orbit coupling like Cu3C12O12. Compounds of M3C12S12 and M3C12O12 with different M, can be used to build spintronic and cone-selecting heterostructure devices, tunable by strain or electrostatic gating.

cond-mat.mtrl-sci↗

arXiv2016

Monolayer MXenes: promising half-metals and spin gapless semiconductors

Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Based on recent experimental and theoretical findings of graphene-like monolayer transition metal carbides and nitrides (also known as MXenes), we demonstrate from first-principles calculations that monolayer Ti2C and Ti2N exhibit nearly half-metallic ferromagnetism with the magnetic moments of 1.91 and 1.00 UB per formula unit, respectively, while monolayer V2C is a metal with instable antiferromagnetism, and monolayer V2N is a nonmagnetic metal. Interestingly, under a biaxial strain, there is a phase transition from nearly half-metal to truly half-metal, spin gapless semiconductor, and metal for monolayer Ti2C. Monolayer Ti2N is still a nearly half-metal under a proper biaxial strain. Large magnetic moments can be induced by the biaxial tensile and compressive strains for monolayer V2C and V2N, respectively. We also show that the structures of these four monolayer MXenes are stable according to the calculated formation energy and phonon spectrum. Our investigations suggest that, unlike monolayer graphene, monolayer MXenes Ti2C and Ti2N without vacancy, doping or external electric field exhibit intrinsic magnetism, especially the half-metallic ferromagnetism and spin gapless semiconductivity, which will stimulate further studies on possible spintronic applications for new two-dimensional materials of MXenes.

cond-mat.mes-hall↗

arXiv2016

Interference Evidence for Rashba-Type Spin-Split on Semimetallic WTe2 Surface

Semimetallic tungsten ditelluride (WTe2) displays an extremely large non-saturating magnetoresistance (XMR), which is the subject of intense interest. This phenomenon is thought to arise from the combination of perfect n-p charge compensation with low carrier densities in WTe2 and presumably details of its band structure. Recently, "spin texture" induced by strong spin-orbital coupling (SOC) has been observed in WTe2 by angle-resolved photoemission spectroscopy (ARPES). This provides a mechanism for protecting backscattering for the states involved and thus was proposed to play an important role in the XMR of WTe2. Here, based on our density functional calculations for bulk WTe2, we found a strong Rashba spin-orbit effect in the calculated band structure due to its non-centrosymmetric structure. This splits bands and two-fold spin degeneracy of bands is lifted. A prominent Umklapp interference pattern (a spectroscopic feature with involving reciprocal lattice vectors) can be observed by scanning tunneling microscopic (STM) measurements on WTe2 surface at 4.2 K. This differs distinctly from the surface atomic structure demonstrated at 77 K. The energy dependence of Umklapp interference shows a strong correspondence with densities of states integrated from ARPES measurement, manifesting a fact that the bands are spin-split on the opposites side of Gamma point. Spectroscopic survey reveals the ratio of electron/hole asymmetry changes alternately with lateral locations along b axis, providing a microscopic picture for double-carrier transport of semimetallic WTe2. The calculated band structure and Fermi surface is further supported by our ARPES results and Shubnikov-de Haas (SdH) oscillations measurements.

cond-mat.mtrl-sci↗