arXiv subjects

Bang-Gui Liu

Publications and source records attributed to Bang-Gui Liu.

At least 37 records · Page 2Linked to original sources

arXiv2019

Stable structures and electronic properties of perovskite oxide monolayers

It is highly desirable to search for promising two-dimensional (2D) monolayer materials for deep insight of 2D materials and applications. We use first-principles method to investigate tetragonal perovskite oxide monolayers as 2D materials. We find four stable 2D monolayer materials from SrTiO$_3$, LaAlO$_3$, KTaO$_3$, and BaFeO$_3$, denoting them as STO-ML, LAO-ML, KTO-ML, and BFO-ML. Our further study shows that through overcoming dangling bonds the first three monolayers are 2D wide-gap semiconducotors, and BFO-ML is a 2D isotropic Heisenberg ferromagnetic metal. There is a large electrostatic potential energy difference between the two sides, reflecting a large out-of-plane dipole, in each of the monolayers. These make a series of 2D monolayer materials, and should be useful in novel electronic devices considering emerging phenomena in perovskite oxide heterostructures.

cond-mat.mes-hall↗

arXiv2019

Field driven phase transition from semiconductor to half-metallic ferrimagnet of TcO2 uni-cell layer on rutile TiO2(001) surface

For spintronics applications, it is highly desirable to realize highly-spin-polarized two-dimensional (2D) electron systems in electrically-controllable epitaxial ultrathin films on semiconductor substrates. Through systematic first-principles investigation, we propose the TcO$_2$ uni-cell layer (one-unit-cell thickness) on rutile TiO$_2$ (001) substrate as a semiconductor heterostructure and use electric field to manipulate its electronic and magnetic properties. Our study shows that the heterostructure is a narrow-gap semiconductor with an antiferromagnet-like ordering when the applied electric field is less than 0.026 V/Å, and then it transits to a half-metallic ferrimagnet with 100\% spin polarization. Our further analysis indicates that the magnetization density and the electronic states near the Fermi level originate mainly from the TcO$_2$ uni-cell layer, with the remaining minor part from the interfacial Ti-O$_2$ monolayers, and the bonds and bond angles quickly converge to the corresponding values of bulk TiO$_2$ when crossing the interface and entering the TiO$_2$ layer. Therefore, the heterostructure is actually a 2D electron system determined by the TcO$_2$ uni-cell layer and the TiO$_2$ substrate. Because the half-metallic phase with 100\% spin polarization can be achieved at 0.026 V/Å, this epitaxial 2D electron system should be usable in spintronics applications.

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arXiv2018

Strain-driven sign interchange of surface two-dimensional electron and hole gases in KTaO3 thin film

Since the discovery of two-dimensional (2D) electron gas in LaAlO3/SrTiO3 interface, 2D carrier gases in perovskite oxides have attracted great attention because they can host many important phenomena and may produce novel functional devices. Here, we show that there is one pair of surface 2D electron and hole gases in KTaO3 thin film and they can be tuned by applying biaxial stress. For increasing compressive in-plane strain, the 2D carrier concentrations decrease down to zero, and then a new pair of surface 2D electron and hole gases are formed and the carrier signs are interchanged. Our analysis indicates that this carrier sign interchange happens because the increasing compressive strain reverses the slope of monolayer-resolved electrostatic potential along the [001] direction. Furthermore, we also present strain-dependent carrier concentrations and effective masses and their thickness dependence, and show that the surface 2D carrier gases and their strain-driven sign interchange can persist even in the presence of overlayers and epitaxial substrates. These phenomena should be useful to design novel functional devices.

cond-mat.mtrl-sci↗

arXiv2018

Hole-doping-induced half-metallic ferromagnetism in highly-air-stable PdSe2 monolayer under uniaxial stress

Two-dimensional (2D) high-temperature ferromagnetic materials are important for spintronic application. Fortunately, a highly-air-stable PdSe$_2$ monolayer semiconductor has been made through exfoliation from the layered bulk material. It is very highly desirable to realize robust ferromagnetism, even half-metallic ferromagnetism (100\% spin polarization), in such excellent nonmagnetic monolayer semiconductors. Here, the first-principles investigation shows that the PdSe$_2$ monolayer can be made to attain Stoner ferromagnetism with the maximal Curie temperature reaching to 800K, and the hole concentration threshold for ferromagnetism decreases with applied uniaxial stress. Furthermore, half-metallicity can be achieved in some hole concentration regions. For the strain of 10\% (uniaxial tensile stress of 4.4 N/m), the monolayer can attain half-metallic ferromagnetism up to 150 K. The magnetic anisotropic energy is suitable to not only stabilizing the 2D ferromagnetism but also realizing fast magnetization reversal. The magnetization can be also controlled by applying a transverse uniaxial stress. The highly-air-stable PdSe$_2$ monolayer, with these advantages, should be promising for spintronic applications.

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arXiv2018

Energetics of oxygen-octahedra rotations in perovskite oxides from first principles

We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g., conductive, magnetic) properties. Based on an analytical form of the relevant potential energy surface, we discuss the conditions for the stability of polymorphs presenting different tilt patterns, and obtain numerical results for a collection of thirty-five representative materials. Our results reveal the mechanisms responsible for the frequent occurrence of a particular structure that combines antiphase and in-phase rotations, i.e., the orthorhombic Pbnm phase displayed by about half of all perovskite oxides and by many non-oxidic perovskites. The Pbnm phase benefits from the simultaneous occurrence of antiphase and in-phase tilt patterns that compete with each other, but not as strongly as to be mutually exclusive. We also find that secondary antipolar modes, involving the A cations, contribute to weaken the competition between different tilts and play a key role in their coexistence. Our results thus confirm and better explain previous observations for particular compounds. Interestingly, we also find that strain effects, which are known to be a major factor governing phase competition in related (e.g., ferroelectric) perovskite oxides, play no essential role as regards the relative stability of different rotational polymorphs. Further, we discuss why the Pbnm structure stops being the ground state in two opposite limits, for large and small A cations, showing that very different effects become relevant in each case. Our work thus provides a comprehensive discussion on these all-important and abundant materials, which will be useful to better understand existing compounds as well as to identify new strategies for materials engineering.

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arXiv2017

Biaxial-stress driven tetragonal symmetry breaking in and high-temperature ferromagnetic semiconductor from half-metallic CrO2

It is highly desirable to combine the full spin polarization of carriers with modern semiconductor technology for spintronic applications. For this purpose, one needs good crystalline ferromagnetic (or ferrimagnetic) semiconductors with high Curie temperatures. Rutile CrO$_2$ is a half-metallic spintronic material with Curie temperature 394 K and can have nearly-full spin polarization at room temperature. Here, we find through first-principles investigation that when a biaxial compressive stress is applied on rutile CrO$_2$, the density of states at the Fermi level decreases with the in-plane compressive strain, there is a structural phase transition to an orthorhombic phase at the strain of -5.6\%, and then appears an electronic phase transition to a semiconductor phase at -6.1\%. Further analysis shows that this structural transition, accompanying the tetragonal symmetry breaking, is induced by the stress-driven distortion and rotation of the oxygen octahedron of Cr, and the half-metal-semiconductor transition originates from the enhancement of the crystal field splitting due to the structural change. Importantly, our systematic total-energy comparison indicates the ferromagnetic Curie temperature remains almost independent of the strain, near 400 K. This biaxial stress can be realized by applying biaxial pressure or growing the CrO$_2$ epitaxially on appropriate substrates. These results should be useful for realizing full (100\%) spin polarization of controllable carriers as one uses in modern semiconductor technology.

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arXiv2017

Mechanically-controllable strong 2D ferroelectricity and anisotropic optical properties of flexible BiN monolayer

Structural, electronic, ferroelectric, and optical properties of two-dimensional (2D) BiN monolayer material with phosphorene-like structure are studied in terms of the density functional theory and modern Berry phase ferroelectric method. Both phonon spectra and molecular dynamics simulations indicate that the BiN monolayer is a room-temperature stable 2D ferroelectric with polarization as large as 580 pC/m. Further studies show that the polarization in the BiN monolayer can be easily switched from [100] to [010] direction over the bridging saddle phase by applying a tensile [010] stress of 2.54 N/m or compressive [100] stress of -1.18 N/m. This phase transition makes its lattice constants vary in a large range compared to other non-ferroelectric 2D materials. Moreover, through applying uniaxial tensile stress parallel to the polarization, one can fix the polarization and change the semiconductor energy gap from direct to indirect one. The optical properties feature a very strong anisotropy in reflectivity below the photon energy of 4 eV. All these significant ferroelectric, electronic, and optical properties make us believe that the 2D BiN monolayer can be used to make stretchable electronic devices and optical applications.

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arXiv2017

Controllable two-dimensional robust multiferroic GaTeCl monolayer with giant ferroelectricity and superior multifunctions

We propose through first-principles investigation that GaTeCl monolayer is an excellent two-dimensional multiferroics with giant mechanical anisotropy and ferroelasticity. The calculated phonon spectrum, molecular dynamic simulations, and elastic modules confirm its stability, and our cleavage energy analysis shows that exfoliating one GaTeCl monolayer from the GaTeCl bulk is feasible. The calculated in-plane ferroelectric polarization reaches to 578 pC/m. The energy barriers per formula unit of the ferroelastic rotational and ferroelectric reversal transitions are 476.2 meV and 754.1 meV, respectively, which are the greatest in the two-dimensional multiferroics family so far, and makes the GaTeCl monolayer have robust ferroelasticity and ferroelectricity under room temperature. Uniaxial stress along the polarization direction can make the indirect gap transit to direct gap. Furthermore, the GaTeCl monolayer has giant piezoelectricity and optical second harmonic generation, especially for the range of visible light. These interesting mechanical, electronic, and optical properties of the GaTeCl monolayer show its great potential for multi-functional devices and nonlinear optoelectronic applications.

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arXiv2017

Ultrahigh lattice thermal conductivity in topological semimetal TaN caused by large acoustic-optical gap

Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based nano-electronics devices, which is closely related to high thermal conductivity. In this work, the elastic properties and lattice thermal conductivity of TaN are investigated by first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). According to the calculated bulk modulus, shear modulus and $C_{44}$, TaN can be regarded as a potential incompressible and hard material. The room-temperature lattice thermal conductivity is predicted to be 838.62 $\mathrm{W m^{-1} K^{-1}}$ along a axis and 1080.40 $\mathrm{W m^{-1} K^{-1}}$ along c axis, showing very strong anisotropy. It is found that the lattice thermal conductivity of TaN is several tens of times higher than one of other topological semimetal, such as TaAs, MoP and ZrTe, which is due to very longer phonon lifetimes for TaN than other topological semimetal. The very different atomic masses of Ta and N atoms lead to a very large acoustic-optical band gap, and then prohibits the scattering between acoustic and optical phonon modes, which gives rise to very long phonon lifetimes. Based on mass difference factor, the WC and WN can be regarded as potential candidates with ultrahigh lattice thermal conductivity. Calculated results show that isotope scattering has little effect on lattice thermal conductivity, and that phonon with mean free path(MFP) larger than 20 (80) $\mathrm{μm}$ at 300 K has little contribution to the total lattice thermal conductivity. This work implies that TaN-based nano-electronics devices may be more stable and reliable due to efficient heat dissipation.

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arXiv2017

Photon-mediated electronic correlation effects in irradiated two-dimensional Dirac systems

Periodically driven systems can host many interesting and intriguing phenomena. The irradiated two-dimensional Dirac systems, driven by circularly polarized light, are the most attractive thanks to intuitive physical view of the absorption and emission of photon near Dirac cones. Here, we assume that the light is incident in the two-dimensional plane, and choose to treat the light-driven Dirac systems by making a unitary transformation to capture the photon-mediated electronic correlation effects, instead of using usual Floquet theory. In this approach, the electron-photon interaction terms can be cancelled out and the resultant effective electron-electron interactions can produce important effects. These effective interactions will produce a topological band structure in the case of 2D Fermion system with one Dirac cone, and can lift the energy degeneracy of the Dirac cones for graphene. This method can be applicable to similar light-driven Dirac systems to investigate photon-mediated electronic effects in them.

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arXiv2017

Superior ionic and electronic properties of ReN$_2$ monolayers as Na-ion battery electrodes

Excellent two-dimensional electrode materials can be used to design high-performance alkali-metal-ion batteries. Here, we propose ReN$_2$ monolayer as a superior two-dimensional material for sodium-ion batteries. Total-energy optimization results in a buckled tetragonal structure for ReN$_2$ monolayer, and our phonon spectrum and elastic moduli prove its dynamical and mechanical stability. Further investigation shows that it is metallic and still keep metallic feature after the adsorption of Na or K atoms, its lattice parameter changes by only 3.2\% or 3.8\% after absorption of Na or K atoms. Our study shows that its maximum capacity reaches 751 mA h/g for Na-ion batteries or 250 mA h/g for K-ion batteries, and its diffusion barrier is only 0.027 eV for Na atom or 0.127 eV for K atom. The small lattice change, high storage capacity, metallic feature, and extremely low ion diffusion barriers make the ReN$_2$ monolayer become superior electrode materials for Na-ion rechargeable batteries with ultrafast charging/discharging processes.

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arXiv2017

Intrinsic 2D ferromagnetism, quantum anomalous Hall conductivity, and fully-spin-polarized edge states of FeBr3 monolayer

It is of great interest to explore intrinsic two-dimensional ferromagnetism and seek better two-dimensional quantum anomalous Hall insulator materials. Here, we show that the FeBr$_3$ monolayer is an intrinsic two-dimensional ferromagnetic material whose Curie temperature is 140 K thanks to its strong spin exchange interaction and giant uniaxial magnetic anisotropy. Our phonon spectra and mechanical analysis indicate that the FeBr$_3$ monolayer is dynamically and mechanically stable. Our electronic structure calculation shows that there is one Dirac cone at K point in the Brillouin zone and the spin-orbit coupling opens a semiconductor gap of 33.5 meV. Further tight-binding analysis reveals that the Chern number is equivalent to 1 and there is a quantum anomalous Hall conductivity $σ_{xy} = e^2/h$, and the chiral edge states are fully spin-polarized when an edge is created. Furthermore, it is shown that the main results are not affected by electron correlation effects and biaxial strain. Therefore, this FeBr$_3$ monolayer as 2D material would be useful for spintronic applications.

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arXiv2017

Strain-controlled Insulator-Metal Transition in YTiO3/SrTiO3 Superlattices: A First-Principles Study

The structural, magnetic, and electronic properties of (STO)$_4$/(YTO)$_2$ superlattice consisting of Mott insulator YTiO$_3$ (YTO) and band insulator SrTiO$_3$ (STO) under strain are investigated by the density-functional-theory plus \emph{U} method. It is found that an insulator-metal transition occurs when a compressive strain of 0.2\% is applied. The structural analyses reveal that the presence of metallic state in such superlattices accompanies structural phase transition with restoring of inversion symmetry. Further study shows that this strain-induced structural transition makes the $d$ energy level of the interfacial Ti atoms of the YTO layer move upward due to the decreasing of the TiO$_{6}$ octahedral volume and induces the electron reconstruction in the whole superlattice systems. In addition, when the on-site interaction $U$ is changed from 5 to 4 eV, a similar insulator-metal transition also occurs in such superlattices due to the weakened electron correlation. These findings can improve our understanding of the insulator-metal transitions in such oxide superlattices.

cond-mat.mes-hall↗

arXiv2017

Fast magnetic field manipulations and nonadiabatic geometric phases of nitrogen-vacancy center spin in diamond

Fast quantum spin manipulation is needed to design spin-based quantum logic gates and other quantum applications. Here, we construct exact evolution operator of the nitrogen-vacancy-center (NV) spin in diamond under external magnetic fields and investigate the nonadiabatic geometric phases, both cyclic and non-cyclic, in these fast-manipulated NV spin systems. It is believed that the nonadiabatic geometric phases can be measured in future experiments and these fast quantum manipulations can be useful in designing spin-based quantum applications.

cond-mat.mes-hall↗

arXiv2017

Intrinsic ferromagnetism and quantum anomalous Hall effect in CoBr2 monolayer

The electronic, magnetic, and topological properties of CoBr2 monolayer are studied in the frame-work of the density-functional theory (DFT) combined with tight-binding (TB) modeling in terms of Wannier basis. Our DFT investigation and Monte Carlo simulation show that there exists intrinsic two-dimensional ferromagnetism in the CoBr2 monolayer thanks to large out-of-plane magnetocrystalline anisotropic energy. Our further study shows that the spin-orbits coupling makes it become a topologically nontrivial insulator with quantum anomalous Hall effect and topological Chern number C=4, and its edge states can be manipulated by changing the width of its nanoribbons and applying strains. The CoBr2 monolayer can be exfoliated from the layered CoBr2 bulk material because its exfoliation energy is between those of graphene and MoS2 monolayer and it is dynamically stable. These results make us believe that the CoBr2 monolayer can make a promising spintronic material for future high-performance devices.

cond-mat.mtrl-sci↗

arXiv2016

Giant ferroelectric polarization and electric reversal of strong spontaneous magnetization in multiferroic Bi2FeMoO6

BiFeO$_3$ is the most famous multiferroic material, but it has no strong spontaneous magnetization due to its antiferromagnetism. Here we show that giant ferroelectric polarization and strong spontaneous magnetization can be both realized in double perovskite Bi$_2$FeMoO$_6$ with R3 (\#146) space group based on BiFeO$_3$. Our first-principles phonon spectra establishes that this multiferroic R3 phase is stable. Our systematic calculations show that it is a spin-polarized semiconductor with gap reaching to 0.54 eV and has a strong ferroelectric polarization of 85$μ$C/cm$^2$. This ferroelctricity is comparable with that of BiFeO$_3$, but here obtained is a strong ferrimagnetism with net magnetic moment of 2$μ_B$ per formula unit and Curie temperature of 650 K. Both ferroelectric polarization and magnetic easy axis are shown to be in pseudocubic [111] orientation. Our further analysis shows that the macroscopic spontaneous magnetization can be deterministically reversed through a three-step path by external electric field. Therefore, we believe that this Bi$_2$FeMoO$_6$ material can be used to design new multifunctional materials and achieve high-performance devices.

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arXiv2016

Two-dimensional ReN$_2$ materials from first principles

The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN$_{2}$: honeycomb and tetragonal structures. The phonon spectra establish the dynamical stability for both of the two structures, and the calculated in-plane stiffness constants proves their mechanical stability. The energy bands near the Fermi level consist of N-p and Re-d orbitals for the honeycomb structure, and are mainly from Re d orbitals for the tetragonal structure. While the tetragonal structure is non-magnetic, the honeycomb structure has N-based ferromagnetism, which will transit to anti-ferromagnetism under 14$\%$ biaxial strain. The calculated electron localization function and spin density indicate that direct N-N bond can occur only in the honeycomb structure. The ferromagnetism allows us to distinguish the two 2D phases easily. The tetragonal phase has lower energy than the honeycomb one, which means that the tetragonal phase is more stable, but the hexagonal phase has much larger bulk, shear, and Young's muduli than the tetragonal phase. The tetragonal phase is a three-bands metal, and the hexagonal phase is a ferromagnetic semi-metal. The special structural, electronic, magnetic, and optical properties in the honeycomb and tetragonal structures make them promising for novel applications.

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arXiv2016

Quantum Floquet anomalous Hall states and quantized ratchet effect in one-dimensional dimer chain driven by two ac electric fields

In condensed matter physics, one of the major topics is to find out and classify interesting novel topological matters and phenomena. Topologically nontrivial systems can also be achieved by using periodical driving fields. On the other hand, ratchet effect can be used to collect useful work from fluctuations or realize directed transport in periodically-driven systems. Here, we promote a dimer chain by applying two mutually-perpendicular ac electric fields, and obtain an effective two-dimensional Hamiltonian in the low-frequency regime. We thereby derive quantum Floquet anomalous Hall (QFAH) conductance and then find a quantized ratchet effect in the resulting current along the chain. Our further analysis shows that these originate from the electric fields only. This lengthwise quantized ratchet effect without magnetic field should be useful to designing novel high-performance electronic applications.

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