arXiv subjects

L. Z. Sun

Publications and source records attributed to L. Z. Sun.

At least 19 recordsLinked to original sources

arXiv2025

Transition from antiferromagnets to altermagnets: Symmetry-Breaking Theory

Considering the similarity of the real-space configurations for the opposite spin sublattices in both antiferromagnets (AFM) and altermagnets (AM), the relationship between them should be profound. In this work, we demonstrate that AFM and AM can be connected with spin groups and their subgroups. Consequently, the breaking of the combined inversion or translation operation with time-reversal symmetry (PT or tT) in AFM will induce transition from AFM to AM. We systematically list all collinear spin point groups and space groups that can realize the transition for the three types of AFMs: PT-type, tT-type and PT-tT-type. Moreover, we propose that Floquet engineering using circularly polarized light and surface cutting engineering are effective approaches to break PT and tT symmetries of AFM, respectively, achieving the transition. Interestingly, the features and magnitude of altermagnetic spin splitting can be tuned by adjusting various parameters of Floquet engineering. Our work not only establishes a theoretical framework for the transition from AFM to AM, but also provides practical approaches utilizing the achievements in AFM for a hundred years to obtain AM, significantly expanding the scope of altermagnetic materials for both theoretical studies and future practical applications.

cond-mat.mtrl-sci↗

arXiv2023

Hybrid single-pair charge-2 Weyl semimetals

Intuitively, the dispersion characteristics of Weyl nodes with opposite charges in single-pair charge-2 Weyl semimetals are the same, quadratic or linear. We theoretically predicted that single-pair hybrid charge-2 Weyl semimetals (the nodes with opposite charges show quadratic Weyl and linear charge-2 Dirac characteristics, respectively) can be protected by specific nonsymmorphic symmetries in spinless systems. Moreover, the symmetries force the pair of Weyl points locate at the center and corners of the first Brillouin zone (FBZ), respectively. Consequently, nontrivial surface states run through the entire FBZ of the system fascinating for future experimental detection and device applications. The hybrid phase is further verified with the help of first-principles calculations for the phonon states in realistic material of Na$_2$Zn$_2$O$_3$. The new phase will not only broaden the understanding of the Weyl semimetals, but also provide an interesting platform to investigate the interaction between the two types of Weyl fermions with different dispersions.

cond-mat.mtrl-sci↗

arXiv2022

Second-Order Topological Insulator in Two-Dimensional C2N and Its Derivatives

Quadrupole phase, as a novel high-order topological phase, exhibits nontrivial gapless states at the boundaries whose dimension is lower than bulk by two. However, this phase has not been observed experimentally in two-dimensional (2D) materials up to now. In this work, using first-principles calculations and tight-binding (TB) model, we propose that the experimentally synthesized C2N is a 2D quadrupole topological insulator with one-dimensional gapped edge states and zero-dimensional gapless corner states. C2N is found to have a large bulk gap of 2.45 eV and an edge gap of 0.32 eV, making it an excellent candidate to evidently present the nontrivial corner states in experiments. The robustness of the corner states against the edge disorders has been explicitly identified. Moreover, another three C2N-like materials are also found to host the nontrivial quadrupole phase including an experimentally synthesized material aza-fused microporous polymers (CMP). The four 2D quadrupole topological phases proposed in our present work provide excellent candidates for studying the novel high-order topological properties in future experiments.

cond-mat.mtrl-sci↗

arXiv2022

Weyl-type nodal chains in X2MnO4 (X= Li, Na)

Recently, magnetic topological semimetals have received a lot of attention due to their potential applications in the field of spintronics. By using first-principles calculations, we propose that two ferromagnetic spinel materials of X2MnO4 (X=Li, Na) have Weyl-type nodal chains around the Fermi level. Their stabilities are validated by cohesive energies, phonon dispersions, and elastic constants. The nodal chains are composed of two types of nodal loops, which are protected by the glide operation Mz, the mirror operation M101 and their equivalent. The drumhead surface states are observed on the (001) surface and they exhibit nontrivial topological features. In addition, under different electron correlations and lattice strains, the semimetal states of these two materials are well kept. Our work provides two promising candidates for exploring the combination of magnetic materials and topological semimetal states.

cond-mat.mtrl-sci↗

arXiv2017

Open Type Nodal line Topological Semimetal in Two Dimensional B2C

Topological semimetals, including Dirac semimetals, Weyl semimetals, and nodal line semimetals, receive enormous research interest due to their intrinsic topological nature and fascinating properties. In present work, with the help of density functional theory (DFT), we find that nodal line semimetals and Dirac semimetals can coexist in the low energy electron of two dimensional (2D) monolayer B2C. Intriguingly, besides type-I and type-II Dirac fermions, a kind of open nodal line appears around the Fermi level. The low energy electronic nature of B2C sheet can be described by a tight-binding (TB) model relied on the basis of B-py, pz and C-py, pz states. One of the most merit of the system is that the energy windows of these four types topological semimetals are different that can be easily distinguished in experiments. Moreover, the system provides an excellent platform for studying the interplay between different type semimetals.

cond-mat.mtrl-sci↗

arXiv2016

Large gap two dimensional topological insulators: bilayer triangular lattice TlM (M = N, P, As, Sb)

Based on density functional theory and Berry curvature calculations, we predict that p-p band inversion type quantum spin Hall effect (QSHE) can be realized in a series of two dimensional (2D) bilayer honeycomb TlM (M = N, P, As, Sb), which can be effectively equivalent to bilayer triangular lattice for low energy electrons. Further topological analysis reveals that the band inversion between pz- and px,y of M atom contributes to the nontrivial topological nature of TlM. The band inversion is independent of spin-orbit coupling which is distinctive from conventional topological insulators (TIs). A tight binding model based on triangle lattice is constructed to describe the QSH states in the systems. Besides the interesting 2D triangular lattice $p-p$ type inversion for the topological mechanism, the maximal local band gap of the systems can reach 550 meV (TlSb), which provides a new choice for future room temperature quantum spin Hall Insulator (QSHI). Considering the advance of the technology of van der Waals passivation, combining with hexagonal materials, such as h-BN, TlMs show great potential for future 2D topological electronic devices.

cond-mat.mtrl-sci↗

arXiv2016

Two Dimensional Antiferromagnetic Chern Insulator NiRuCl6

Based on DFT and Berry curvature calculations, we predict that quantum anomalous hall effect (QAHE) can be realized in two dimensional anti-ferromagnetic (AFM) NiRuCl6 with zero net magnetic moment. By tuning spin-orbits coupling (SOC), we find that the topological properties of NiRuCl6 come from its energy band reversal. The results indicate that NiRuCl6 behaves as AFM Chern insulator and its spin-polarized electronic structure and strong spin-orbits coupling (SOC) are the origin of QAHE. Considering the compatibility between AFM and insulator, AFM Chern insulator is more suitable to realize high temperature QAHE because generally Neel temperature of AFM systems is more easily improved than Curie temperature of ferromagnetic (FM) systems. Due to the different magnetic coupling mechanism between FM and AFM Chern insulator, AFM Chern insulator provides a new way to archive high temperature QAHE in experiments.

cond-mat.mtrl-sci↗

arXiv2015

Two-Dimensional PN Monolayer Sheets with Fantastic Structures and Properties

Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $α$-, $β$-, and $γ$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $α$-PN and $γ$-PN are buckled structure, whereas $β$-PN shows puckered characteristics. Their unique structures endows these atomic PN sheets with high dynamic stabilities and anisotropic mechanical properties. They are all indirect semiconductors and their band gap sensitively depends on the in-plane strain. Moreover, the nanoribbons patterned from these three PN monolayers demonstrate remarkable quantum size effect. Particularly, the Zigzag $α$-PN nanoribbon shows size-dependent ferromagnetism. Their significant properties show potential in nano-electronics. The synthesis of the three phases of PN monolayer sheets is proposed theoretically, which is deserved to further study in experiments.

cond-mat.mtrl-sci↗

arXiv2015

3d Transition Metal Adsorption Induced Vally-polarized Anomalous Hall Effect in Germanene

Based on DFT+U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous hall effect (VAHE) can be realized in germanene by adsorbing Cr, Mn, or Co atom on its surface. A finite valley hall voltage can be easily detected in its nanoribbon, which is important for valleytronics devices. Moreover, different valley-polarized current and even reversible valley Hall voltage can be archived by shifting the Fermi energy of the systems. Such versatile features of the systems show potential in next generation electronics devices.

cond-mat.mes-hall↗

arXiv2013

Half-Semiconductor antiferromagnets and Spin-Gapless-Semiconductor antiferromagnets

We propose a concept of half-semiconductor antiferromagnets in which both spin-polarized valence and conduction bands belong to the same spin channel with completely compensated spontaneous magnetization. Using density functional theory plus Hubbard U (DFT+U) methods, we find a viable approach to achieve the half-semiconductor antiferromagnets through the transition metal (TM) Fe and Cr codoped boron nitride(BN) sheet. Moreover, spin gapless semiconductor antiferromagnets with zero magnetic moment are also achieved in such systems.

cond-mat.mtrl-sci↗

arXiv2013

Novel Two-dimensional SiC2 Sheet with Full Pentagon Network

We propose a promising two-dimensional nano-sheet of SiC2 (SiC2-pentagon) consisting of tetrahedral silicon atoms and triple-linked carbon atoms in a fully-pentagon network. The SiC2-pentagon with buckled configuration is more favorable than its planar counterpart and previously proposed SiC2-silagraphene with tetra-coordinate silicon atoms; and its dynamical stability is confirmed through phonon analyzing. Buckled SiC2-pentagon is an indirect-band-gap semiconductor with a gap of 1.388 eV. However, its one-dimensional nanoribbons can be metals or semiconductors depending on the edge type, shape, and decoration. Finally, we propose a method to produce the buckled SiC2-pentagon through chemical exfoliation on the beta-SiC(001)-c(2*2) SDB surface.

cond-mat.mtrl-sci↗

arXiv2013

Magnetic Exchange Coupling and Anisotropy of 3d Transition-Metal Nanowire on the Surface of Graphyne Sheet

Using density functional theory plus Hubbard-U (DFT+U) approach, we find that quasi one-dementation(1D) 3d transition metal(TM) zigzag nanowire can be constructed by TM adsorbed on the surface of graphyne sheet. The results show that the TM exchange coupling of the zigzag nanowire mediated by sp hybridized carbon atoms gives rise to long range ferromagnetic order except for Cr with anti-ferromagnetic order. The magnetic exchange interaction of TM chains follows like-Zener's p_z-d exchange mechanism: the coexistence of out-of plane p_z-d and in-plane p_x-y-d exchange. Finally, by including spin-orbit interactions within spin-DFT, we calculate the magnetic anisotropy energy of the TM chain on graphyne. We find that the Fe and Co chains show considerable magnetic anisotropy energy (MAE) and orbital magnetic moment. The easy axis of V, Cr, Mn and Fe chains is perpendicular to the surface, whereas the easy axis of Co lies in the surface. Moreover, only V chain shows relatively larger in-plane anisotropy. Our results open a new route to realize the applications of graphyne in spintronics.

cond-mat.mtrl-sci↗

arXiv2013

Systematic enumeration of crystalline networks with only sp2 configuration in cubic lattices

Systematic enumeration of crystalline networks with some special topological characters is of considerable interest in both mathematics and crystallography. Based on the restriction of lattice in cubic and inequivalent nodes not exceeding three, a simple method is proposed for systematic searching for three-dimensional crystalline networks with only sp2-configuration nodes (C-sp2-TDTCNs). We systematically scan the cubic space groups from No.195 to No.230 and find many C-sp2-TDTCNs including all the previously proposed cubic ones. These C-sp2-TDTCNs are topologically intriguing and can be considered as good templates for searching carbon crystals with novel properties, predicting high pressure phases of element nitrogen and designing three-dimensional hydrocarbon crystals. Structure optimizations are considered by regrading these C-sp2-TDTCNs as carbon crystals and the corresponding energetic stability of these carbon crystals are evaluated, using the the density functional theory (DFT) based first-principle calculations. Our results are of wide interests in mathematics, condensed physics, crystallography and material science.

cond-mat.mtrl-sci↗

arXiv2013

Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet

The electronic and magnetic properties of single 3d transition-metal(TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using first-principles calculations within the density functional framework. We find that the adsorption of TM atom not only efficiently modulates the electronic structures of GDY/GY system, but also introduces excellent magnetic properties, such as half-metal and spin-select half-semiconductor. Such modulation originates from the charge transfer between TM adatom and the GDY/GY sheet as well as the electron redistribution of the TM intra-atomic s, p, and d orbitals. Our results indicate that the TM adsorbed GDY/GY are excellent candidates for spintronics.

cond-mat.mtrl-sci↗

arXiv2012

First-principles study of native point defects in Bi2Se3

Using first-principles method within the framework of the density functional theory, we study the influence of native point defect on the structural and electronic properties of Bi$_2$Se$_3$. Se vacancy in Bi$_2$Se$_3$ is a double donor, and Bi vacancy is a triple acceptor. Se antisite (Se$_{Bi}$) is always an active donor in the system because its donor level ($\varepsilon$(+1/0)) enters into the conduction band. Interestingly, Bi antisite(Bi$_{Se1}$) in Bi$_2$Se$_3$ is an amphoteric dopant, acting as a donor when $μ$$_e$$<$0.119eV (the material is typical p-type) and as an acceptor when $μ$$_e$$>$0.251eV (the material is typical n-type). The formation energies under different growth environments (such as Bi-rich or Se-rich) indicate that under Se-rich condition, Se$_{Bi}$ is the most stable native defect independent of electron chemical potential $μ$$_e$. Under Bi-rich condition, Se vacancy is the most stable native defect except for under the growth window as $μ$$_e$$>$0.262eV (the material is typical n-type) and $Δ$$μ$$_{Se}$$<$-0.459eV(Bi-rich), under such growth windows one negative charged Bi$_{Se1}$ is the most stable one.

cond-mat.mtrl-sci↗

arXiv2012

Two semiconducting three-dimensional all-sp2 carbon allotropes

Using first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two three-dimensional (3D) all-sp2 carbon allotropes, sp2-diamond and cubic-graphite. The cubic-graphite was predicted by Michael O'Keeffe in 1992 (Phys. Rev. Lett., 68, 15, 1992.) possessing space group of Pn-3m (224), whereas the sp2-diamond with the space group Fd-3m (227) same as that of diamond has not been reported before. Our results indicate that sp2-diamond is more stable than previously proposed K4-carbon and T-carbon, and cubic-graphite is even more stable than superhard M-carbon, W-carbon and Z-carbon.The calculations on vibrational properties show that both structures are dynamically stable. Interestingly, both sp2-diamond and cubic-graphite behave as semiconductors which are contrary to previously proposed all-sp2 carbon allotropes. The sp2-diamond is a semiconductor with a direct band gap of 1.66 eV, and cubic-graphite is an indirect semiconductor with band gap of 2.89 eV. The very lower densities and entirely sp2 configures of sp2-diamond and cubic-graphite can be potentially applied in hydrogen-storage, photocatalysts and molecular sieves.

cond-mat.mtrl-sci↗

arXiv2012

First-principles study of a novel superhard boron nitride phase

A superhard boron nitride phase dubbed as Z-BN is proposed as possible intermediate phase between h-BN and zinc blende BN (c-BN), and investigated using first-principles calculations within the framework of the density functional theory. Although the structure of Z-BN is similar to that of bct-BN containing four-eight BN rings, it is more energy favorable than bct-BN. Our study reveals that Z-BN, with a considerable structural stability and high density comparable to c-BN, is a transparent insulator with an indirect band gap about 5.27 eV. Amazingly, its Vickers hardness is 55.88 Gpa which is comparable to that of c-BN. This new BN phase may be produced in experiments through cold compressing AB stacking h-BN due to its low transition pressure point of 3.3 GPa.

cond-mat.mtrl-sci↗

arXiv2012

New Superhard Carbon Phases Between Graphite and Diamond

Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of first-principles calculations. Both H-carbon and S-carbon are more stable than previously proposed M-carbon and W-carbon and their bulk modulus are comparable to that of diamond. H-carbon is an indirect-band-gap semiconductor with a gap of 4.459 eV and S-carbon is a direct-band-gap semiconductor with a gap of 4.343 eV. The transition pressure from cold compressing graphite is 10.08 GPa and 5.93 Gpa for H-carbon and S-carbon, respectively, which is in consistent with the recent experimental report.

cond-mat.mtrl-sci↗