arXiv subjects

Bo Gu

Publications and source records attributed to Bo Gu.

At least 55 records · Page 3Linked to original sources

arXiv2021

Emergent magnetic states due to stacking and strain in the van der Waals magnetic trilayer CrI3

Recently, three different magnetic states were observed experimentally in trilayer CrI3 under pressure,including ferromagnetic (FM)-upupup, FM-downupdown and FM-upupdown. To reveal the nature of the observed three magnetic states, we studied the magnetic properties of four possible stacking structures in trilayer CrI3: I (rhombohedral), II (monoclinic), III (hexagonal) and IV (triclinic). We find that all four stacking structures possess the FM-upupup ground state. After applying a few strains, the FM-downupdown becomes the ground state in II and III structures, and the FM-upupdown is preferred in IV structure, while the FM-upupup persists in I structure. Our results unveil that the three magnetic states observed in trilayer CrI3 may correspond to different stacking structures with small tensile strains, which can well interpret the experimentally obtained pressure dependent interlayer coupling and Curie temperature. Our present study paves a way to design the magnetic multilayers with required magnetic states by tuning stacking and strain.

cond-mat.mtrl-sci↗

arXiv2021

Enhanced superconductivity in C-S-H compounds at high pressure

Recently, the superconducting transition temperature Tc = 287 K has been experimentally obtained in the material composed of carbon, sulfur, and hydrogen under the high pressure of 267 GPa. The material structure is unknown yet, where the carbon and sulfur were added at a molar ratio of 1:1. Here, fixing the molar ratio of C : S = 1:1, we studied several possible C-S-H structures, and found a new stable structure C2S2H4 using the first-principles calculations. The C2S2H4 shows an insulator-to-metal transition and the superconducting ground state at the pressure of 64 GPa, and its Tc can reach 16.5 K at 300 GPa. In addition, we found another stable structure of C2S3H4, whose Tc is 47.4 K at 300 GPa. The calculations show that the added S atom in C2S3H4 breaks part of C-H bonds in C2S2H4, makes the vibration of H atom at a lower frequency, and thus enhances the electro-phonon coupling and Tc. Our results suggest that the molar ratio of C:S lower than 1:1 in the C-S-H systems may be favorable to enhance Tc. This can be useful to figure out the structure of the C-S-H material with room temperature Tc in the recent experiment.

cond-mat.supr-con↗

arXiv2021

P-orbital magnetic topological states on square lattice

Honeycomb or triangular lattices were extensively studied and thought to be proper platforms for realizing quantum anomalous Hall effect (QAHE), where magnetism is usually caused by d orbitals of transition metals. Here we propose that square lattice can host three magnetic topological states, including the fully spin polarized nodal loop semimetal, QAHE and topologically trivial ferromagnetic semiconductor, in terms of the symmetry and k$\cdot$p model analyses that are materials-independent. A phase diagram is presented. We further show that the above three magnetic topological states can be indeed implemented in two-dimensional (2D) materials ScLiCl5, LiScZ5 (Z=Cl, Br), and ScLiBr5, respectively. The ferromagnetism in these 2D materials is microscopically revealed from p electrons of halogen atoms. This present study opens a door to explore the exotic topological states as well as quantum magnetism from p-orbital electrons by means of the materials-independent approach.

cond-mat.mtrl-sci↗

arXiv2021

Enhanced spin-orbit coupling and orbital moment in ferromagnets by electron correlations

In atomic physics, the Hund rule says that the largest spin and orbital state is realized due to the interplay of the spin-orbit coupling (SOC) and the Coulomb interactions. Here, we show that in ferromagnetic solids the effective SOC and the orbital magnetic moment can be dramatically enhanced by a factor of $1/[1-(2U^\prime-U-J_H)ρ_0]$, where $U$ and $U^\prime$ are the on-site Coulomb interaction within the same oribtals and between different orbitals, respectively, $J_H$ is the Hund coupling, and $ρ_0$ is the average density of states. This factor is obtained by using the two-orbital as well as five-orbital Hubbard models with SOC. We also find that the spin polarization is more favorable than the orbital polarization, being consistent with experimental observations. This present work provides a fundamental basis for understanding the enhancements of SOC and orbital moment by Coulomb interactions in ferromagnets, which would have wide applications in spintronics.

cond-mat.str-el↗

arXiv2021

Two-dimensional topological superconductivity candidate in van der Waals layered material

Two-dimensional (2D) topological superconductors are highly desired because they not only offer opportunities for exploring novel exotic quantum physics, but also possesses potential applications in quantum computation. However, there are few reports on 2D superconductors, let alone topological superconductors. Here, we find a 2D monolayer W$_2$N$_3$, which can be exfoliated from its real van der Waals bulk material with much lower exfoliation energy than MoS$_2$, to be a topological metal with exotic topological states at different energy level. Due to the Van Hove singularities, the density of states near Fermi level are high, making the monolayer a compensate metal. Moreover, the monolayer W$_2$N$_3$ is unveiled to be a superconductor with the superconducting transition temperature Tc $\sim$ 22 K and a superconducting gap of about 5 meV based on the anisotropic Migdal-Eliashberg formalism, arising from the strong electron-phonon coupling around the $Γ$ point. Because of the strong electron and lattice coupling, the monolayer displays a non-Fermi liquid behavior in its normal states at temperatures lower than 80 K, where the specific heat exhibit T$^3$ behavior and the Wiedemann-Franz law dramatically violates. Our findings not only provide the platform to study the emergent phenomena in 2D topological superconductors, but also open a door to discover more 2D high-temperature topological superconductors in van der Waals materials.

cond-mat.supr-con↗

arXiv2021

Electric field induced topological phase transition and large enhancements of spin-orbit coupling and Curie temperature in two-dimensional ferromagnetic semiconductors

Tuning topological and magnetic properties of materials by applying an electric field is widely used in spintronics. In this work, we find a topological phase transition from topologically trivial to nontrivial states at an external electric field of about 0.1 V/A in MnBi$_2$Te$_4$ monolayer that is a topologically trivial ferromagnetic semiconductor. It is shown that when electric field increases from 0 to 0.15 V/A, the magnetic anisotropy energy (MAE) increases from about 0.1 to 6.3 meV, and the Curie temperature Tc increases from 13 to about 61 K. The increased MAE mainly comes from the enhanced spin-orbit coupling due to the applied electric field. The enhanced Tc can be understood from the enhanced $p$-$d$ hybridization and decreased energy difference between $p$ orbitals of Te atoms and $d$ orbitals of Mn atoms. Moreover, we propose two novel Janus materials MnBi$_2$Se$_2$Te$_2$ and MnBi$_2$S$_2$Te$_2$ monolayers with different internal electric polarizations, which can realize quantum anomalous Hall effect (QAHE) with Chern numbers $C$=1 and $C$=2, respectively. Our study not only exposes the electric field induced exotic properties of MnBi2Te4 monolayer, but also proposes novel materials to realize QAHE in ferromagnetic Janus semiconductors with electric polarization.

cond-mat.mtrl-sci↗

arXiv2020

Microscopic mechanism of high-temperature ferromagnetism in Fe, Mn, and Cr-doped InSb, InAs, and GaSb magnetic semiconductors

In recent experiments, high Curie temperatures Tc above room temperature were reported in ferromagnetic semiconductors Fe-doped GaSb and InSb, while low Tc between 20 K to 90 K were observed in some other semiconductors with the same crystal structure, including Fe-doped InAs and Mn-doped GaSb, InSb, and InAs. Here we study systematically the origin of high temperature ferromagnetism in Fe, Mn, Cr-doped GaSb, InSb, and InAs magnetic semiconductors by combining the methods of density functional theory and quantum Monte Carlo. In the diluted impurity limit, the calculations show that the impurities Fe, Mn, and Cr have similar magnetic correlations in the same semiconductors. Our results suggest that high (low) Tc obtained in these experiments mainly comes from high (low) impurity concentrations. In addition, our calculations predict the ferromagnetic semiconductors of Cr-doped InSb, InAs, and GaSb that may have possibly high Tc. Our results show that the origin of high Tc in (Ga,Fe)Sb and (In,Fe)Sb is not due to the carrier induced mechanism because Fe3+ does not introduce carriers.

cond-mat.mtrl-sci↗

arXiv2020

Kagome quantum anomalous Hall effect with high Chern number and large band gap

Due to the potential applications in the low-power-consumption spintronic devices, the quantum anomalous Hall effect (QAHE) has attracted tremendous attention in past decades. However, up to now, QAHE was only observed experimentally in topological insulators with Chern numbers C= 1 and 2 at very low temperatures. Here, we propose three novel two-dimensional stable kagome ferromagnets Co3Pb3S2, Co3Pb3Se2and Co3Sn3Se2that can realize QAHE with high Chern number of |C|=3. Monolayers Co3Pb3S2, Co3Pb3Se2 and Co3Sn3Se2 possess the large band gap of 70, 77 and 63 meV with Curie temperature TC of 51, 42 and 46 K, respectively. By constructing a heterostructure Co3Sn3Se2/MoS2, its TC is enhanced to 60 K and the band gap keeps about 60 meV due to the tensile strain of 2% at the interface. For the bilayer compound Co6Sn5Se4, it becomes a half-metal, with a relatively flat plateau in its anomalous Hall conductivity corresponding to |C| = 3 near the Fermi level. Our results provide new topological nontrivial systems of kagome ferromagnetic monolayers and heterostructrues possessing QAHE with high Chern number |C| = 3 and large band gaps.

cond-mat.mtrl-sci↗

arXiv2020

Antiferromagnetic and Electric Polarized States in Two-Dimensional Janus Semiconductor Fe2Cl3I3

Two-dimensional (2D) Janus semiconductors with mirror asymmetry can introduce novel properties, such as large spin-orbit coupling (SOC) and normal piezoelectric polarization, which have attracted a great interest for their potential applications. Inspired by the recently fabricated 2D ferromagnetic (FM) semiconductor CrI3, a stable 2D (in x-y plane) antiferromagnetic (AFM) Janus semiconductor Fe2Cl3I3 with normal sublattice magnetization (m//z) is obtained by density functional theory calculations. By applying a tensile strain, the four magnetic states sequentially occur: AFM with m//z of sublattice, AFM with m//xy of sublattice, FM with m//xy, and FM with m//z. Such novel magnetic phase diagram driven by strain can be well understood by the spin-spin interactions including the third nearest-neighbor hoppings with the single-ion anisotropy, in which the SOC of I atoms is found to play an essential role. In addition, the electric polarization of Fe2Cl3I3 preserves with strain due to the broken inversion symmetry. Our results predict the rare Janus material Fe2Cl3I3 as an example of 2D semiconductors with both spin and charge polarizations, and reveal the highly sensitive strain-controlled magnetic states and magnetization direction, which highlights the 2D magnetic Janus semiconductor as a new platform to design spintronic materials.

cond-mat.mtrl-sci↗

arXiv2020

Spin treacle in a frustrated magnet observed with spin current

By means of spin current, the flow of spin angular momentum, we find a regime of "spin treacle" in a frustrated magnetic system. To establish its existence, we have performed spin transport measurements in nanometer-scale spin glasses. At temperatures high enough that the magnetic moments fluctuate at high frequencies, the spin Hall angle, the conversion yield between spin current and charge current, is independent of temperature. The spin Hall angle starts to decrease at a certain temperature $T^{*}$ and completely vanishes at a lower temperature. We argue that the latter corresponds to the spin freezing temperature $T_{\rm f}$ of the nanometer-scale spin glass, where the direction of conduction electron spin is randomized by the exchange coupling with the localized moments. The present experiment \textit{quantitatively} verifies the existence of a distinct "spin treacle" between $T_{\rm f}$ and $T^{*}$. We have also quantified a time scale of fluctuation of local magnetic moments in the spin treacle from the spin relaxation time of conduction electrons.

cond-mat.mes-hall↗

arXiv2020

Great enhancement of Curie temperature and magnetic anisotropy in two-dimensional van der Waals magnetic semiconductor heterostructures

In two-dimensional (2D) magnetic systems, large magnetic anisotropy is needed to stabilize the magnetic order according to Mermin-Wagner theorem. Based on density functional theory (DFT) calculations, we propose that the magnetic anisotropic energy (MAE) of 2D ferromagnetic (FM) semiconductors can be strongly enhanced in van der Waals heterostructures by attaching a nonmagnetic semiconductor monolayer with large spin-orbit coupling. We studied Cr2Ge2Te6/PtSe2 bilayer heterostructures, where each layer has been realized in recent experiments. The DFT calculations show that the MAE of Cr2Ge2Te6/PtSe2 is enhanced by 70%, and the Curie temperature TC is increased far beyond room temperature. A model Hamiltonian is suggested to analyze the DFT results, showing that both the Dzyaloshinskii-Moriya interaction and the single-ion anisotropy contribute to the enhancement of the MAE. Based on the superexchange picture, we find that the decreased energy difference between 3d orbitals of Cr and 5p orbitals of Te contributes partially to the increase of TC. Our present work indicates a promising way to enhance the MAE and TC by constructing van der Waals semiconductor heterostructures, which will inspire further studies on the 2D magnetic semiconductor systems.

cond-mat.mtrl-sci↗

arXiv2020

Superconductivity in sodium-doped T-carbon

T-carbon has been proposed as a new carbon allotrope in 2011, which was successfully synthesized in recent experiments. Because of its fluffy structure, several kinds of atoms can be intercalated into T-carbon, making it a versatile candidate in various applications such as hydrogen storage, perovskite solar cells, lithium ion batteries, thermoelectrics, photocatalyst, etc. Here we show that superconductivity can appear in Na-doped T-carbon with superconducting transition temperature Tc of 11 K at ambient pressure, and Tc can be enhanced to 19 K under pressure of 14 GPa, which results from an enhancement of the electron-phonon coupling due to the shift of the phonon spectral weight to lower frequencies with the increase of pressure. The calculations on specific heat and electrical and thermal conductivities show that the normal state of the Na-doped T-carbon superconductor reveals a non-Fermi liquid behavior. The prediction of superconductivity in Na-doped T-carbon would spur great interest both experimentally and theoretically to explore novel carbon-based superconductors.

cond-mat.supr-con↗

arXiv2020

Flat Band and Hole-induced Ferromagnetism in a Novel Carbon Monolayer

In recent experiments, superconductivity and correlated insulating states were observed in twisted bilayer graphene (TBG) with small magic angles, which highlights the importance of the flat bands near Fermi energy. However, the moiré pattern of TBG consists of more than ten thousand carbon atoms that is not easy to handle with conventional methods. By density functional theory calculations, we obtain a flat band at E$_F$ in a novel carbon monolayer coined as cyclicgraphdiyne with the unit cell of eighteen atoms. By doping holes into cyclicgraphdiyne to make the flat band partially occupied, we find that cyclicgraphdiyne with 1/8, 1/4, 3/8 and 1/2 hole doping concentration shows ferromagnetism (half-metal) while the case without doping is nonmagnetic, indicating a hole-induced nonmagnetic-ferromagnetic transition. The calculated conductivity of cyclicgraphdiyne with 1/8, 1/4 and 3/8 hole doping concentration is much higher than that without doping or with 1/2 hole doping. These results make cyclicgraphdiyne really attractive. By studying several carbon monolayers, we find that a perfect flat band may occur in the lattices with both separated or corner-connected triangular motifs with only including nearest-neighboring hopping of electrons, and the dispersion of flat band can be tuned by next-nearest-neighboring hopping. Our results shed insightful light on the formation of flat band in TBG. The present study also poses an alternative way to manipulate magnetism through doping flat band in carbon materials.

cond-mat.mtrl-sci↗

arXiv2020

Two-dimensional magnetic semiconductors with room Curie temperatures

We propose two-dimensional (2D) Ising-type ferromagnetic semiconductors TcSiTe3, TcGeSe3, and TcGeTe3 with high Curie temperatures around 200-0500 K. Owing to large spin-orbit couplings, the large magnetocrystalline anisotropy energy (MAE), large anomalous Hall conductivity, and large magneto-optical Kerr effect were discovered in these intriguing 2D materials. By comparing all possible 2D MGeTe3 materials (M = 3d, 4d, 5d transition metals), we found a large orbital moment around 0.5 $μ$B per atom and a large MAE for TcGeTe3. The large orbital moments are revealed to be from the comparable crystal fields and electron correlations in these Tc-based 2D materials. The microscopic mechanism of the high Curie temperature is also addressed. Our findings reveal the unique magnetic behaviors of 2D Tc-based materials and present a family of 2D ferromagnetic semiconductors with large MAE and Kerr rotation angles that would have wide applications in designing spintronic devices.

cond-mat.mtrl-sci↗

arXiv2019

Two-Dimensional Room Temperature Ferromagnetic Semiconductors with Quantum Anomalous Hall Effect

To obtain room temperature ferromagnetic semiconductors is one of big challenges in science, and also premises essentially to realize room temperature quantum anomalous Hall effect (QAHE), both of which are quite expected for a long time. Here we report that, based on first-principles calculations, PdBr3, PtBr3, PdI3 and PtI3 monolayers are ferromagnetic semiconductors with possible high temperature QAHE. Monte Carlo simulations give Curie temperatures 350 K and 375 K for PdBr3 and PtBr3 monolayers, respectively. These two-dimensional (2D) materials are Chern insulators. The band gaps of PdBr3 and PtBr3 are 58.7 meV and 28.1 meV with GGA and 100.8 meV and 45 meV with HSE06, respectively, quite well in favor of observing room temperature QAHE. The large band gaps were unveiled from multi-orbital electron correlations. By carefully checking the stability, PdBr3, PtBr3, and PtI3 monolayers are all predicted to be feasible in experiment. The present work sheds new light on developing promising spintronic devices by using the room temperature ferromagnetic semiconductors, and dissipationless devices by applying room temperature QAHE.

cond-mat.mtrl-sci↗

arXiv2019

Strain-Induced Room-Temperature Ferromagnetic Semiconductors with Large Anomalous Hall Conductivity in Two-Dimensional Cr2Ge2Se6

By density functional theory calculations, we predict a stable two-dimensional (2D) ferromagnetic semiconductor Cr$_2$Ge$_2$Se$_6$, where the Curie temperature $T$$_c$ can be dramatically enhanced beyond room temperature by applying a few percent strain. In addition, the anomalous Hall conductivity in 2D Cr$_2$Ge$_2$Se$_6$ and Cr$_2$Ge$_2$Te$_6$ is predicted to be comparable to that in ferromagnetic metals of Fe and Ni, and is an order of magnitude larger than that in diluted magnetic semiconductor Ga(Mn,As). Based on superexchange interactions, the enhanced $T$$_c$ in 2D Cr$_2$Ge$_2$Se$_6$ by strain can be understood by the decreased energy difference between 3$d$ orbitals of Cr and 4$p$ orbitals of Se. Our finding highlights the microscopic mechanism to obtain the room temperature ferromagnetic semiconductors by strain.

cond-mat.mtrl-sci↗

arXiv2018

A Deep Reinforcement Learning Based Approach for Cost- and Energy-Aware Multi-Flow Mobile Data Offloading

With the rapid increase in demand for mobile data, mobile network operators are trying to expand wireless network capacity by deploying wireless local area network (LAN) hotspots on to which they can offload their mobile traffic. However, these network-centric methods usually do not fulfill the interests of mobile users (MUs). Taking into consideration many issues such as different applications' deadlines, monetary cost and energy consumption, how the MU decides whether to offload their traffic to a complementary wireless LAN is an important issue. Previous studies assume the MU's mobility pattern is known in advance, which is not always true. In this paper, we study the MU's policy to minimize his monetary cost and energy consumption without known MU mobility pattern. We propose to use a kind of reinforcement learning technique called deep Q-network (DQN) for MU to learn the optimal offloading policy from past experiences. In the proposed DQN based offloading algorithm, MU's mobility pattern is no longer needed. Furthermore, MU's state of remaining data is directly fed into the convolution neural network in DQN without discretization. Therefore, not only does the discretization error present in previous work disappear, but also it makes the proposed algorithm has the ability to generalize the past experiences, which is especially effective when the number of states is large. Extensive simulations are conducted to validate our proposed offloading algorithms.

cs.NI↗

arXiv2018

Cost- and Energy-Aware Multi-Flow Mobile Data Offloading Using Markov Decision Process

With the rapid increase in demand for mobile data, mobile network operators are trying to expand wireless network capacity by deploying wireless local area network (LAN) hotspots on which they can offload their mobile traffic. However, these network-centric methods usually do not fulfill the interests of mobile users (MUs). Taking into consideration many issues, MUs should be able to decide whether to offload their traffic to a complementary wireless LAN. Our previous work studied single-flow wireless LAN offloading from a MU's perspective by considering delay-tolerance of traffic, monetary cost and energy consumption. In this paper, we study the multi-flow mobile data offloading problem from a MU's perspective in which a MU has multiple applications to download data simultaneously from remote servers, and different applications' data have different deadlines. We formulate the wireless LAN offloading problem as a finite-horizon discrete-time Markov decision process (MDP) and establish an optimal policy by a dynamic programming based algorithm. Since the time complexity of the dynamic programming based offloading algorithm is still high, we propose a low time complexity heuristic offloading algorithm with performance sacrifice. Extensive simulations are conducted to validate our proposed offloading algorithms.

cs.NI↗