arXiv subjects

Chun-Gang Duan

Publications and source records attributed to Chun-Gang Duan.

53 records · Page 3Linked to original sources

arXiv2014

Dirac and Weyl Semimetal in XYBi (X=Ba, Eu; Y=Cu, Ag and Au)

Weyl and Dirac semimetals recently stimulate intense research activities due to their novel properties. Combining first-principles calculations and effective model analysis, we predict that nonmagnetic compounds BaYBi (Y=Au, Ag and Cu) are Dirac semimetals. As for the magnetic compound EuYBi, although the time reversal symmetry is broken, their long-range magnetic ordering cannot split the Dirac point into pairs of Weyl points. However, we propose that partially substitute Eu ions by Ba ions will realize the Weyl semimetal.

cond-mat.mtrl-sci↗

arXiv2014

Metallic ferroelectricity induced by anisotropic unscreened coulomb interaction in LiOsO3

As the first well-documented example of the ferroelectric metal, LiOsO3 has received extensive research attention recently. Using density-functional calculations, we perform a systematic study for LiOsO3. We address the controversy about the depth of the double well in the potential surface, and propose that the ferroelectric transition is order-disorder like. Moreover, we unambiguously demonstrate that the electric screening in this compound is highly anisotropic, and there is still unscreened dipole-dipole interaction in one special direction which results in the long range ferroelectric order despite the metallic nature of LiOsO3.

cond-mat.mtrl-sci↗

arXiv2014

Tunable Magnetic Semiconductor Behavior Driven by Half-Filled One Dimensional Band in Zigzag Phosphorene Nanoribbons

An antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from a comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display several surprising characteristics: (i) the magnetic moments are antiparallel arranged at each zigzag edge; (ii) the magnetism is quite stable in energy (about 29 meV/magnetic-ion) and the band gap is big (about 0.7 eV); (iii) a moderate compressive strain will induce a magnetic to nonmagnetic as well as semiconductor to metal transition. All of these phenomena arise naturally due to one unique mechanism, namely the electronic instability induced by the half-filled one dimensional bands which cross the Fermi level at around π/2a. The unusual electronic and magnetic properties in ZPNRs endow them great potential for the applications in nanoelectronic devices.

cond-mat.mes-hall↗

arXiv2014

Electron-Phonon Superconductivity in LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$

We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum and electron--phonon coupling for newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$. Significant similarity between LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ and LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$ is found, i.e. there is a strong Fermi surface nesting at ($π$,$π$,0), which results in unstable phonon branches. Combining the frozen phonon total energy calculations and an anharmonic oscillator model, we find that the quantum fluctuation prevents the appearance of static long--range order. The calculation shows that LaO$_{0.5}$F$_{0.5}$BiSe$_{2}$ is highly anisotropic, and same as LaO$_{0.5}$F$_{0.5}$BiS$_{2}$, this compound is also a conventional electron-phonon coupling induced superconductor.

cond-mat.supr-con↗

arXiv2014

Spin-dependent optical response of multiferroic EuO

Using first-principles density functional calculations, electronic and optical properties of ferromagnetic semiconductor EuO are investigated. In particular, we have developed a way to obtain the spin-dependent optical response of the magnetic materials, which is helpful to verify the spin-dependent band structure of EuO. Significantly different optical responses from spin-up and spin-down channels are obtained in both linear and nonlinear cases, making it possible to distinguish contributions from different spin-channels in the optical absorption spectra if spin-flip process can be neglected. In addition, the red-shift of the absorption edge from paramagnetic to ferromagnetic ordering is explained by exchange interactions. Using such method, we have also compared the optical properties of multiferroic EuO which is induced by strong epitaxial strain. Our results show that from tensile to compressive strain, the blue-shift of the leading absorption peaks in the optical spectra, the red-shift of the optical band gap in spin-up state can be observed, consistent to the energy difference between spin-splitting orbits. The spin-dependent nonlinear optical properties reveal that in the infrared and visible light region, the contributions to second-harmonic generation (SHG) susceptibilities are mainly from spin-majority channels. In addition, the strain effect is also discussed. With the increase of epitaxial strain, the larger energy shift of the leading absorption peaks, and the more remarkable nonlinear optical response can be obtained.

cond-mat.mtrl-sci↗

arXiv2013

Microscopic Mechanism of Stereochemically Active Lone Pair Studied from Orbital Selective External Potential Calculation

The nature of the stereochemically active lone pair has long been in debate. Here, by application of our recently developed orbital selective external potential (OSEP) method, we have studied the microscopic mechanism of stereochemically active lone pairs in various compounds. The OSEP method allows us to shift the energy level of specific atomic orbital, therefore is helpful to identify unambiguously the role of this orbital to the chemical and physical properties of the system we are interested in. Our numerical results, with compelling proofs, demonstrate that the on-site mixing of cation valence s orbital with the nominally empty p orbitals of the same subshell is crucial to the formation of lone pair, whereas the anion p orbital has only small effect. Our detailed investigation of Sn and Pb monochalcogenides show that structures of these systems have significant effects on lone pairs. In return, the formation of lone pair, which can be controlled by our OSEP method, could result in structural instabilities of Sn and Pb monochalcogenides.

cond-mat.mtrl-sci↗

arXiv2012

Epitaxial strain induced magnetic transitions and phonon instabilities of the tetragonal SrRuO3

Using density-functional theory calculations, we investigate the magnetic as well as the dynamical properties of tetragonal SrRuO3 (SRO) under the influence of epitaxial strain. It is found that both the tensile and compressive strain in the xy-plane could induce the abrupt change in the magnetic moment of Ru atom. In particular, under the in-plane ~4% compressive strain, a ferromagnetic to nonmagnetic transition is induced. Whereas for the tensile strain larger than 3%, the Ru magnetic moment drops gradually with the increase of the strain, exhibiting a weak ferromagnetic state. We find that such magnetic transitions could be qualitatively explained by the Stoner model. In addition, frozen phonon calculations at Γ point reveal structural instabilities could occur under both compressive and tensile strains. Such instabilities are very similar to those of the ferroelectric perovskite oxides, even though SRO remains to be metallic in the range we studied. These might have influence on the physical properties of oxide supercells taking SRO as constituent.

cond-mat.str-el↗

arXiv2012

Density-functional calculations of the electronic structure and lattice dynamics of superconducting LaO$_{0.5}$F$_{0.5}$BiS$_{2}$: Evidence for an electron-phonon interaction near the charge-density-wave instability

We discuss the electronic structure, lattice dynamics and electron-phonon interaction of newly discovered superconductor LaO$_{0.5}$F$_{0.5}$BiS$_{2}$ using density functional based calculations. A strong Fermi surface nesting at $\mathbf{k}$=($π$,$π$,0) suggests a proximity to charge density wave instability and leads to imaginary harmonic phonons at this $\mathbf{k}$ point associated with in-plane displacements of S atoms. Total energy analysis resolves only a shallow double-well potential well preventing the appearance of static long-range order. Both harmonic and anharmonic contributions to electron-phonon coupling are evaluated and give a total coupling constant $λ\simeq 0.85$ prompting this material to be a conventional superconductor contrary to structurally similar FeAs materials.

cond-mat.supr-con↗

arXiv2012

Ferroelectricity induced by interatomic magnetic exchange interaction

Multiferroics, where two or more ferroic order parameters coexist, is one of the hottest fields in condensed matter physics and materials science[1-9]. However, the coexistence of magnetism and conventional ferroelectricity is physically unfavoured[10]. Recently several remedies have been proposed, e.g., improper ferroelectricity induced by specific magnetic[6] or charge orders[2]. Guiding by these theories, currently most research is focused on frustrated magnets, which usually have complicated magnetic structure and low magnetic ordering temperature, consequently far from the practical application. Simple collinear magnets, which can have high magnetic transition temperature, have never been considered seriously as the candidates for multiferroics. Here, we argue that actually simple interatomic magnetic exchange interaction already contains a driving force for ferroelectricity, thus providing a new microscopic mechanism for the coexistence and strong coupling between ferroelectricity and magnetism. We demonstrate this mechanism by showing that even the simplest antiferromagnetic (AFM) insulator MnO, can display a magnetically induced ferroelectricity under a biaxial strain.

cond-mat.mtrl-sci↗

arXiv2011

Electric-field control of magnetic ordering in the tetragonal BiFeO3

We propose a way to use electric-field to control the magnetic ordering of the tetragonal BiFeO3. Based on systematic first-principles studies of the epitaxial strain effect on the ferroelectric and magnetic properties of the tetragonal BiFeO3, we find that there exists a transition from C-type to G-type antiferromagnetic (AFM) phase at in-plane constant a ~ 3.905 Å when the ferroelectric polarization is along [001] direction. Such magnetic phase transition can be explained by the competition between the Heisenberg exchange constant J1c and J2c under the influence of biaxial strain. Interestingly, when the in-plane lattice constant enlarges, the preferred ferroelectric polarization tends to be canted and eventually lies in the plane (along [110] direction). It is found that the orientation change of ferroelectric polarization, which can be realized by applying external electric-field, has significant impact on the Heisenberg exchange parameters and therefore the magnetic orderings of tetragonal BiFeO3. For example, at a ~ 3.79 Å, an electric field along [111] direction with magnitude of 2 MV/cm could change the magnetic ordering from C-AFM to G-AFM. As the magnetic ordering affects many physical properties of the magnetic material, e.g. magnetoresistance, we expect such strategy would provide a new avenue to the application of multiferroic materials.

cond-mat.mtrl-sci↗

arXiv2011

Band Structure Engineering of Multinary Chalcogenide Topological Insulators

Topological insulators (TIs) have been found in strained binary HgTe and ternary I-III-VI2 chalcopyrite compounds such as CuTlSe2 which have inverted band structures. However, the non-trivial band gaps of these existing binary and ternary TIs are limited to small values, usually around 10 meV or less. In this work, we reveal that a large non-trivial band gap requires the material having a large negative crystal field splitting $Δ_{CF}$ at top of the valence band and a moderately large negative $s-p$ band gap $E_g^{s-p}$. These parameters can be better tuned through chemical ordering in multinary compounds. Based on this understanding, we show that a series of quaternary I2-II-IV-VI4 compounds, including Cu2HgPbSe4, Cu2CdPbSe4, Ag2HgPbSe4 and Ag2CdPbTe4 are TIs, in which Ag2HgPbSe4 has the largest TI band gap of 47 meV because it combines the optimal values of $Δ_{CF}$ and $E_g^{s-p}$.

cond-mat.mtrl-sci↗

arXiv2010

Electric Field Effect on Magnetization and Magnetocrystalline Anisotropy at the Fe/MgO(001) Interface

Density-functional calculations are performed to explore magnetoelectric effects originating from the influence of an external electric field on magnetic properties of the Fe/MgO(001) interface. It is shown that the effect on the interface magnetization and magnetocrystalline anisotropy can be substantially enhanced if the electric field is applied across a dielectric material with a large dielectric constant. In particular, we predict an enhancement of the interface magnetoelectric susceptibility by a factor of the dielectric constant of MgO over that of the free standing Fe (001) surface. We also predict a significant effect of electric field on the interface magnetocrystalline anisotropy due to the change in the relative occupancy of the 3d-orbitals of Fe atoms at the Fe/MgO interface. These results may be interesting for technological applications such as electrically controlled magnetic data storage.

cond-mat.mtrl-sci↗

arXiv2008

Magnetic tunnel junctions with ferroelectric barriers: Prediction of four resistance states from first-principles

Magnetic tunnel junctions (MTJs), composed of two ferromagnetic electrodes separated by a thin insulating barrier layer, are currently used in spintronic devices, such as magnetic sensors and magnetic random access memories. Recently, driven by demonstrations of ferroelectricity at the nanoscale, thin-film ferroelectric barriers were proposed to extend the functionality of MTJs. Due to the sensitivity of conductance to the magnetization alignment of the electrodes (tunnelling magnetoresistance) and the polarization orientation in the ferroelectric barrier (tunnelling electroresistance), these multiferroic tunnel junctions (MFTJs) may serve as four-state resistance devices. Based on first-principles calculations we demonstrate four resistance states in SrRuO3/BaTiO3/SrRuO3 MFTJs with asymmetric interfaces. We find that the resistance of such a MFTJ is significantly changed when the electric polarization of the barrier is reversed and/or when the magnetizations of the electrodes are switched from parallel to antiparallel. These results reveal the exciting prospects of MFTJs for application as multifunctional spintronic devices.

cond-mat.mtrl-sci↗

arXiv2008

Surface Magnetoelectric Effect in Ferromagnetic Metal Films

A surface magnetoelectric effect is revealed by density-functional calculations that are applied to ferromagnetic Fe(001), Ni(001) and Co(0001) films in the presence of external electric field. The effect originates from spin-dependent screening of the electric field which leads to notable changes in the surface magnetization and the surface magnetocrystalline anisotropy. These results are of considerable interest in the area of electrically-controlled magnetism and magnetoelectric phenomena.

cond-mat.mtrl-sci↗

arXiv2006

Towards ferroelectrically-controlled magnetism: Magnetoelectric effect in Fe/BaTiO3 multilayers

An unexplored physical mechanism which produces a magnetoelectric effect in ferroelectric/ferromagnetic multilayers is studied based on first-principles calculations. Its origin is a change in bonding at the ferroelectric/ferromagnet interface that alters the interface magnetization when the electric polarization reverses. Using Fe/BaTiO3 multilayers as a representative model we show a sizable difference in magnetic moments of Fe and Ti atoms at the two interfaces dissimilar by the orientation of the local electric dipole moment. The predicted magnetoelectric effect is comparable in magnitude with that observed in elastically-coupled composites and opens a new direction to control magnetic properties of thin-film layered structures by electric fields.

cond-mat.mtrl-sci↗

arXiv2005

Interface-Controlled Ferroelectricity at the Nanoscale

Recent experimental results demonstrate that in thin films ferroelectricity persists down to film thickness of a few unit cells. This finding opens an avenue for novel electronic devices based on ultathin ferroelectrics, but also raises questions about factors controlling ferroelectricity and the nature of the ferroelectric state at the nanoscale. Here we report a first-principles study of KNbO3 ferroelectric thin films placed between two metal electrodes, either SrRuO3 or Pt. We show that the bonding at the ferroelectric-metal interface imposes severe constraints on the displacement of atoms, destroying the bulk tetragonal soft mode in thin ferroelectric films. This does not, however, quench local polarization. If the interface bonding is sufficiently strong the ground state represents a ferroelectric double-domain structure, driven by the intrinsic oppositely-oriented dipole moments at the two interfaces. Although the critical thickness for the net polarization of KNbO3 film is finite - about 1 nm for Pt and 1.8 nm for SrRuO3 electrodes - local polarization persists down to thickness of a unit cell.

cond-mat.mtrl-sci↗

arXiv2003

Spectral functions of the Falicov-Kimball model with electronic ferroelectricity

We calculate the angular resolved photoemission spectrum of the Falicov-Kimball model with electronic ferroelectricity where $d$- and $f$-electrons have different hoppings. In mix-valence regimes, the presence of strong scattering processes between $d$-$f$ excitons and a hole, created by emission of an electron, leads to the formation of pseudospin polarons and novel electronic structures with bandwidth scaling with that of $d$-$f$ excitons. Especially, in the two-dimensional case, we find that flat regions exist near the bottom of the quasiparticle band in a wide range of the $d$- and $f$-level energy difference.

cond-mat.str-el↗