arXiv subjects

Wenhui Duan

Publications and source records attributed to Wenhui Duan.

At least 163 records · Page 9Linked to original sources

arXiv2015

High-$T_c$ $d^{0}$ ferromagnetism in a doped Mott insulator: the case of hydrogenated epitaxial graphene on SiC(0001)

We show that the $d^{0}$ ferromagnetism with high Curie temperature ($T_c$) can be achieved in the electron doped hydrogenated epitaxial graphene on some certain SiC substrates through first-principles calculations. The pristine systems are found to be a Mott insulator independent of SiC polytypes (2$H$, 4$H$ or 6$H$) which, however, play a significant role in the modulation of magnetic interaction. Carrier doping enhances the ferromagnetic coupling due to the double exchange mechanism and thus realizes the phase transition from antiferromagnetism to ferromagnetism. A $T_c$ of around 400 K is predicted on the 2$H$-SiC. We employ a non-degenerate Hubbard model to demonstrate how the SiC affects the interfacial magnetism in intra-atomic Coulomb repulsion and intersite hopping interactions.

cond-mat.mes-hall↗

arXiv2015

Effects of ferroelectric polarization on surface phase diagram: an evolutionary algorithm study of the BaTiO$_{3}$(001) surface

We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000 candidate structures explored, a surface reconstruction of (2$\times$1)-TiO is discovered to be thermodynamically stable and have the \emph{p2mm} plane group symmetry as observed experimentally. We find that the influence of ferroelectric polarization on the surface free energy can be either negligibly small or sizably large (over 1 eV per ($2 \times 1$) supercell), depending strongly on the surface structure and resulting in a significant distinction of surface phase diagram with varying ferroelectric polarization. It is therefore feasible to control the surface stability by applying an external electric field. Our results may have important implications in understanding the surface reconstruction of ferroelectric materials and tuning surface properties.

cond-mat.mtrl-sci↗

arXiv2015

Structural phase transition and electronic structure evolution in Ir1-xPtxTe2 studied by scanning tunneling microscopy

The IrTe2 transition metal dichalcogenide undergoes a series of structural and electronic phase transitions when doped with Pt. The nature of each phase and the mechanism of the phase transitions have attracted much attention. In this paper, we report scanning tunneling microscopy and spectroscopy studies of Pt doped IrTe2 with varied Pt contents. In pure IrTe2, we find that the ground state has a 1/6 superstructure, and the electronic structure is inconsistent with Fermi surface nesting induced charge density wave order. Upon Pt doping, the crystal structure changes to a 1/5 superstructure and then to a quasi-periodic hexagonal phase. First principles calculations show that the superstructures and electronic structures are determined by the global chemical strain and local impurity states that can be tuned systematically by Pt doping.

cond-mat.supr-con↗

arXiv2015

Robust gapless surface state and Rashba-splitting bands upon surface deposition of magnetic Cr on Bi$_2$Se$_3$

The interaction between magnetic impurities and the gapless surface state is of critical importance for realizing novel quantum phenomena and new functionalities in topological insulators. By combining angle-resolved photoemission spectroscopic experiments with density functional theory calculations, we show that surface deposition of Cr atoms on Bi$_2$Se$_3$ does not lead to gap opening of the surface state at the Dirac point, indicating the absence of long-range out-of-plane ferromagnetism down to our measurement temperature of 15 K. This is in sharp contrast to bulk Cr doping, and the origin is attributed to different Cr occupation sites. These results highlight the importance of nanoscale configuration of doped magnetic impurities in determining the electronic and magnetic properties of topological insulators.

cond-mat.str-el↗

arXiv2014

Quantum Unfolding: A program for unfolding electronic energy bands of materials

We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions from Wannier90. Due to the wide application of Wannier90 package and the possibility of focusing only on the most important energy bands, the present code works very conveniently.

cond-mat.mtrl-sci↗

arXiv2014

Chemical potential dependent gap-opening at the Dirac surface states of Bi2Se3 induced by aggregated substitutional Cr atoms

With angle-resolved photoemission spectroscopy, gap-opening is resolved at up to room temperature in the Dirac surface states of molecular beam epitaxy grown Cr-doped Bi2Se3 topological insulator films, which however show no long-range ferromagnetic order down to 1.5 K. The gap size is found decreasing with increasing electron doping level. Scanning tunneling microscopy and first principles calculations demonstrate that substitutional Cr atoms aggregate into superparamagnetic multimers in Bi2Se3 matrix, which contribute to the observed chemical potential dependent gap-opening in the Dirac surface states without long-range ferromagnetic order.

cond-mat.mtrl-sci↗

arXiv2014

Prediction of a Stable Post-Post-Perovskite Structure from First Principles

A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of first principles. This novel structure appears under hydrostatic pressure, and is the first "post-post-perovskite" phase to be found. It provides a successful solution to experimental puzzles in important systems, and is characterized by one-dimensional chains linked by group of two via edge-sharing oxygen/fluorine octahedra. Such unprecedented organization automatically results in anisotropic elastic properties and new magnetic arrangements. Depending on the system of choice, this post-post-perovskite structure also possesses electronic band gaps ranging from zero to ~ 10 eV being direct or indirect in nature, which emphasizes its "universality" and its potential to have striking, e.g., electrical or transport phenomena.

cond-mat.mtrl-sci↗

arXiv2014

Replying "the comment on Interlayer interactions in graphites"

For the moment, there is no exact description of van der Waals (vdW) interactions. ACFD-RPA \cite{Gould1} is expected to better describe vdW bonding, but it is not exact. The PBE/DFT-D2 method is less satisfactory, however, its results are in good agreement with experimental data. Although our fitting technique may weaken (not neglect) the vdW interactions and produce interlayer potentials with weakened vdW, the obtained interlayer potentials reproduce energetics of graphite near the equilibrium interlayer distance very well, as shown in Ref. \cite{Chen}. If having inputs which fully include vdW interactions and having better fitting functions, we believe that interlayer potentials can also fully include vdW interactions in graphite system.

cond-mat.mtrl-sci↗

arXiv2014

Stable two-dimensional dumbbell stanene: a quantum spin Hall insulator

We predict from first-principles calculations a novel structure of stanene with dumbbell units (DB), and show that it is a two-dimensional topological insulator with inverted band gap which can be tuned by compressive strain. Furthermore, we propose that the boron nitride sheet and reconstructed ($2\times2$) InSb(111) surfaces are ideal substrates for the experimental realization of DB stanene, maintaining its non-trivial topology. Combined with standard semiconductor technologies, such as magnetic doping and electrical gating, the quantum anomalous Hall effect, Chern half metallicity and topological superconductivity can be realized in DB stanene on those substrates. These properties make the two-dimensional supported stanene a good platform for the study of new quantum spin Hall insulator as well as other exotic quantum states of matter.

cond-mat.mes-hall↗

arXiv2014

A general group theoretical method to unfold band structures and its application

We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the supercell translation group via a direct product. Originating from the translation group symmetry, our method gives an uniform description of unfolding approaches based on various basis sets, and therefore, should be easy to implement in both tight-binding model and existing ab initio code packages using different basis sets. This makes the method applicable to a variety of problems involving the use of supercells, such as defects, disorder, and interfacial reconstructions. As a realistic example, we calculate electronic properties of an monolayer FeSe on SrTiO$_3$ in checkerboard and collinear antiferromagnetic spin configurations, illustrating the potential of our method.

cond-mat.mtrl-sci↗

arXiv2014

Thermal and Thermoelectric Properties of Graphene

The subject of thermal transport at the mesoscopic scale and in low-dimensional systems is interesting for both fundamental research and practical applications. As the first example of truly two-dimensional materials, graphene has exceptionally high thermal conductivity, and thus provides an ideal platform for the research. Here we review recent studies on thermal and thermoelectric properties of graphene, with an emphasis on experimental progresses. A general physical picture based on the Landauer transport formalism is introduced to understand underlying mechanisms. We show that the superior thermal conductivity of graphene is contributed not only by large ballistic thermal conductance but also by very long phonon mean free path (MFP). The long phonon MFP, explained by the low-dimensional nature and high sample purity of graphene, results in important isotope effects and size effects on thermal conduction. In terms of various scattering mechanisms in graphene, several approaches are suggested to control thermal conductivity. Among them, introducing rough boundaries and weakly-coupled interfaces are promising ways to suppress thermal conduction effectively. We also discuss the Seebeck effect of graphene. Graphene itself might not be a good thermoelectric material. However, the concepts developed by graphene research might be applied to improve thermoelectric performance of other materials.

cond-mat.mtrl-sci↗

arXiv2014

Tunable Thermal Conduction in Graphane Nanoribbons

Graphane and graphene are both two-dimensional materials but of different bonding configurations, which can result in distinct thermal conduction properties. We simulate thermal conduction in graphane nanoribbons (GANRs) using the nonequilibrium Green's function method. It is found that GANRs have lower ballistic thermal conductance and stronger thermal conductance anisotropy than the graphene counterparts. Furthermore, hydrogen vacancies of GANRs considerably suppress thermal conduction, accompanied by enhanced thermal conductance anisotropy. The tunable thermal conduction, realized by controlling the width, edge shape and hydrogen vacancy concentration of GANRs, could be useful for thermal management and thermoelectric applications.

cond-mat.mes-hall↗

arXiv2014

Experimental observation of Dirac-like surface states and topological phase transition in Pb$_{1-x}$Sn$_x$Te(111) films

The surface of a topological crystalline insulator (TCI) carries an even number of Dirac cones protected by crystalline symmetry. We epitaxially grew high quality Pb$_{1-x}$Sn$_x$Te(111) films and investigated the TCI phase by in-situ angle-resolved photoemission spectroscopy. Pb$_{1-x}$Sn$_x$Te(111) films undergo a topological phase transition from trivial insulator to TCI via increasing the Sn/Pb ratio, accompanied by a crossover from n-type to p-type doping. In addition, a hybridization gap is opened in the surface states when the thickness of film is reduced to the two-dimensional limit. The work demonstrates an approach to manipulating the topological properties of TCI, which is of importance for future fundamental research and applications based on TCI.

cond-mat.mtrl-sci↗

arXiv2014

Functionalized Germanene as a Prototype of Large-Gap Two-Dimensional Topological Insulators

We propose new two-dimensional (2D) topological insulators (TIs) in functionalized germanenes (GeX, X=H, F, Cl, Br or I) using first-principles calculations. We find GeI is a 2D TI with a bulk gap of about 0.3 eV, while GeH, GeF, GeCl and GeBr can be transformed into TIs with sizeable gaps under achievable tensile strains. A unique mechanism is revealed to be responsible for large topologically-nontrivial gap obtained: owing to the functionalization, the $σ$ orbitals with stronger spin-orbit coupling (SOC) dominate the states around the Fermi level, instead of original $π$ orbitals with weaker SOC; thereinto, the coupling of the $p_{xy}$ orbitals of Ge and heavy halogens in forming the $σ$ orbitals also plays a key role in the further enlargement of the gaps in halogenated germanenes. Our results suggest a realistic possibility for the utilization of topological effects at room temperature.

cond-mat.mtrl-sci↗

arXiv2013

Spin-filtered Edge States with an Electrically Tunable Gap in a Two-Dimensional Topological Crystalline Insulator

Three-dimensional topological crystalline insulators were recently predicted and observed in the SnTe class of IV-VI semiconductors, which host metallic surface states protected by crystal symmetries. In this work, we study thin films of these materials and expose their potential for device applications. We demonstrate that thin films of SnTe and Pb(1-x)Sn(x)Se(Te) grown along the (001) direction are topologically nontrivial in a wide range of film thickness and carry conducting spin-filtered edge states that are protected by the (001) mirror symmetry via a topological invariant. Application of an electric field perpendicular to the film will break the mirror symmetry and generate a band gap in these edge states. This functionality motivates us to propose a novel topological transistor device, in which charge and spin transport are maximally entangled and simultaneously controlled by an electric field. The high on/off operation speed and coupling of spin and charge in such a device may lead to electronic and spintronic applications for topological crystalline insulators.

cond-mat.mes-hall↗

arXiv2013

Weak Topological Insulators in PbTe/SnTe Superlattices

It is desirable to realize topological phases in artificial structures by engineering electronic band structures. In this paper, we investigate $(PbTe)_m(SnTe)_{2n-m}$ superlattices along [001] direction and find a robust weak topological insulator phase for a large variety of layer numbers m and 2n-m. We confirm this topologically non-trivial phase by calculating Z2 topological invariants and topological surface states based on the first-principles calculations. We show that the folding of Brillouin zone due to the superlattice structure plays an essential role in inducing topologically non-trivial phases in this system. This mechanism can be generalized to other systems in which band inversion occurs at multiple momenta, and gives us a brand-new way to engineer topological materials in artificial structures.

cond-mat.mtrl-sci↗

arXiv2013

Large-gap quantum spin Hall insulators in tin films

The search of large-gap quantum spin Hall (QSH) insulators and effective approaches to tune QSH states is important for both fundamental and practical interests. Based on first-principles calculations we find two-dimensional tin films are QSH insulators with sizable bulk gaps of 0.3 eV, sufficiently large for practical applications at room temperature. These QSH states can be effectively tuned by chemical functionalization and by external strain. The mechanism for the QSH effect in this system is band inversion at the Γpoint, similar to the case of HgTe quantum well. With surface doping of magnetic elements, the quantum anomalous Hall effect could also be realized.

cond-mat.mtrl-sci↗

arXiv2013

Superconducting Graphene: the conspiracy of doping and strain

Graphene has exhibited a wealth of fascinating properties, but is also known not to be a superconductor. Remarkably, we show that graphene can be made a conventional Bardeen-Cooper-Schrieffer superconductor by the combined effect of charge doping and tensile strain. While the effect of doping is obvious to enlarge Fermi surface, the effect of strain is profound to greatly increase the electron-phonon coupling. At the experimental accessible doping (4E+14cm-2) and strain (~16%) levels, the superconducting critical temperature Tc reaches as high as ~30 K, the highest for a single-element material above the liquid hydrogen temperature. This significantly makes graphene a commercially viable superconductor.

cond-mat.supr-con↗