arXiv subjects

Qiunan Xu

Publications and source records attributed to Qiunan Xu.

At least 19 recordsLinked to original sources

arXiv2025

Magnetic topological Weyl fermions in half-metallic In$_2$CoSe$_4$

Magnetic Weyl semimetals (WSM) have recently attracted much attention due to their potential in realizing strong anomalous Hall effects. Yet, how to design such systems remains unclear. Based on first-principles calculations, we show here that the ferromagnetic half-metallic compound In$_2$CoSe$_4$ has several pairs of Weyl points and is hence a good candidate for magnetic WSM. These Weyl points would approach the Fermi level gradually as the Hubbard $U$ increases, and finally disappear after a critical value $U_c$. The range of the Hubbard $U$ that can realize the magnetic WSM state can be expanded by pressure, manifesting the practical utility of the present prediction. Moreover, by generating two surface terminations at Co or In atom after cleaving the compound at the Co-Se bonds, the nontrivial Fermi arcs connecting one pair of Weyl points with opposite chirality are discovered in surface states. Furthermore, it is possible to observe the nontrivial surface state experimentally, e.g., angle-resolved photoemission spectroscopy (ARPES) measurements. As such, the present findings imply strongly a new magnetic WSM which may host a large anomalous Hall conductivity.

cond-mat.mtrl-sci↗

arXiv2024

Studies on Topological High-fold Degenerate Semimetal with Chiral Structure

In recent years, a type of topological semimetals (TSMs) that can host new fermions with high-fold degeneracy has attracted considerable interest. Among them, ones with chiral structrue particularly catch our attention. Such chiral high-fold degenerate semimetals always have a larger topological charge and longer Fermi arcs which bringing about some special properties. In this work, we found 147 chiral materials with exotic fermions near Fermi level by high-throughput calculation and screening. We selected some typical examples to analyse its topological properties such as topological surface states (TSSs) and Berry curvature. Our results are helpful to provide a promising platform for exploring the physical properties of chiral fermions and application of chiral TSMs.

cond-mat.mtrl-sci↗

arXiv2022

Where to find lossless metals?

Hypothetical metals having optical absorption losses as low as those of the transparent insulators, if found, could revolutionize optoelectronics. We perform the first high-throughput search for lossless metals among all known inorganic materials in the databases of over 100,000 entries. The 381 candidates are identified -- having well-isolated partially-filled bands -- and are analyzed by defining the figures of merit and classifying their real-space conductive connectivity. The existing experimental evidence of most candidates being insulating, instead of conducting, is due to the limitation of current density functional theory in predicting narrow-band metals that are unstable against magnetism, structural distortion, or electron-electron interactions. We propose future research directions including conductive oxides, intercalating layered materials, and compressing these false-metal candidates under high pressures into eventual lossless metals.

cond-mat.mtrl-sci↗

arXiv2021

Topological surface Fermi arcs in the magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$

Very recently, the half-metallic compound Co$_3$Sn$_2$S$_2$ was predicted to be a magnetic WSM with Weyl points only 60 meV above the Fermi level ($E_F$). Owing to the low charge carrier density and large Berry curvature induced,Co$_3$Sn$_2$S$_2$ possesses both a large anomalous Hall conductivity (AHC) and a large anomalous Hall angle (AHA), which provide strong evidence for the existence of Weyl points in Co$_3$Sn$_2$S$_2$. In this work, we theoretically studied the surface topological feature of Co$_3$Sn$_2$S$_2$ and its counterpart Co$_3$Sn$_2$Se$_2$. By cleaving the sample at the weak Sn--S/Se bonds, one can achieve two different surfaces terminated with Sn and S/Se atoms, respectively. The resulting Fermi arc related states can range from the energy of the Weyl points to $E_F$--0.1 eV in the Sn-terminated surface. Therefore, it should be possible to observe the Fermi arcs in angle-resolved photoemission spectroscopy (ARPES) measurements. Furthermore, in order to simulate quasiparticle interference (QPI) in scanning tunneling microscopy (STM) measurements, we also calculated the joint density of states (JDOS) for both terminals. This work would be helpful for a comprehensive understanding of the topological properties of these two magnetic WSMs and further ARPES and STM measurements.

cond-mat.mtrl-sci↗

arXiv2020

Spin-orbitronic materials with record spin-charge conversion from high-throughput ab initio calculations

The spin Hall effect (SHE) is an important spintronics phenomenon, which allows transforming a charge current into a spin current and vice versa without the use of magnetic materials or magnetic fields. To gain new insight into the physics of the SHE and to identify materials with a substantial spin Hall conductivities (SHC), we performed high-precision, high-throughput ab initio electronic structure calculations of the intrinsic SHC for over 20,000 non-magnetic crystals. The calculations reveal a strong and unexpected relation of the magnitude of the SHC with the crystalline symmetry, which we show exists because large SHC is typically associated with mirror symmetry protected nodal lines in the band structure. From the new developed database, we identify new promising materials. This includes eleven materials with a SHC comparable or even larger than that the up to now record Pt as well as materials with different types of spin currents, which could allow for new types of spin-obitronics devices.

cond-mat.mtrl-sci↗

arXiv2020

Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response

As the development of topological band theory, comprehensive databases about time reversal and crystalline symmetries protected nonmagnetic topological materials were developed via first-principles calculations recently. However, owing to the low symmetry requirement of Weyl points, the symmetry-based topological indicator cannot be applied to Weyl semimetals (WSMs). Hitherto, the WSMs with Weyl points in arbitrary positions are still absent in the well-known databases. In this work, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near Fermi level based on the total experimental noncentrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). Totally 46 Weyl semimetals were discovered to have nearly clean Fermi surface and Weyl points near Fermi level within 300 meV, and 9 of them are chiral structures which may host the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and giant shift current is explored in the end. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.

cond-mat.mtrl-sci↗

arXiv2020

Emerging chiral edge states from the confinement of a magnetic Weyl semimetal in Co$_3$Sn$_2$S$_2$

The quantum anomalous Hall effect (QAHE) and magnetic Weyl semimetals (WSMs) are topological states induced by intrinsic magnetic moments and spin-orbit coupling. Their similarity suggests the possibility of achieving the QAHE by dimensional confinement of a magnetic WSM along one direction. In this study, we investigate the emergence of the QAHE in the two-dimensional (2D) limit of magnetic WSMs due to finite size effects in thin films and step-edges. We demonstrate the feasibility of this approach with effective models and real materials. To this end, we have chosen the layered magnetic WSM Co$_3$Sn$_2$S$_2$, which features a large anomalous Hall conductivity and anomalous Hall angle in its 3D bulk, as our material candidate. In the 2D limit of Co$_3$Sn$_2$S$_2$ two QAHE states exist depending on the stoichiometry of the 2D layer. One is a semimetal with a Chern number of 6, and the other is an insulator with a Chern number of 3. The latter has a band gap of 0.05 eV, which is much larger than that in magnetically doped topological insulators. Our findings naturally explain the existence of chiral states in step edges of bulk Co$_3$Sn$_2$S$_2$ which habe been reported in a recent experiment at $T = 4K$ and present a realistic avenue to realize QAH states in thin films of magnetic WSMs.

cond-mat.str-el↗

arXiv2020

Identification of chirality of chiral multifold fermions in anti-crystals

The chirality of chiral multifold fermions in reciprocal space is related to the chirality of the crystal lattice structure in real space. In this work, we propose a strategy to detect and identify opposite-chirality multifold fermions in nonmagnetic systems by means of second-order optical transports. The chiral crystals are related by an inversion operation and cannot overlap with each other by any experimental operation, and the chiral multifold fermions in the crystals host opposite chiralities for a given k-point. A change of chirality is indicated by a sign change of the second-order charge current dominated by chiral fermions. This strategy is effective to study the relationship between chiralities in reciprocal and real spaces by utilizing bulk transport.

cond-mat.mtrl-sci↗

arXiv2019

Giant anomalous Hall effect in a ferromagnetic Kagome-lattice semimetal

Magnetic Weyl semimetals with broken time-reversal symmetry are expected to generate strong intrinsic anomalous Hall effects, due to their large Berry curvature. Here, we report a magnetic Weyl semimetal candidate Co3Sn2S2 with a quasi-two-dimensional crystal structure consisting of stacked Kagome lattices. This lattice provides an excellent platform for hosting exotic quantum topological states. We observe a negative magnetoresistance that is consistent with the chiral anomaly expected from the presence of Weyl fermions close to the Fermi level. The anomalous Hall conductivity is robust against both increased temperature and charge conductivity, which corroborates the intrinsic Berry-curvature mechanism in momentum space. Owing to the low carrier density in this material and the significantly enhanced Berry curvature from its band structure, the anomalous Hall conductivity and the anomalous Hall angle simultaneously reach 1130 S cm-1 and 20%, respectively, an order of magnitude larger than typical magnetic systems. Combining the Kagome-lattice structure and the long-range out-of-plane ferromagnetic order of Co3Sn2S2, we expect that this material is an excellent candidate for observation of the quantum anomalous Hall state in the two-dimensional limit.

cond-mat.mtrl-sci↗

arXiv2019

Signatures for half-metallicity and nontrivial surface states in a Kagome-lattice magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$

Weyl semimetals with time reversal symmetry breaking are expected to show various fascinating physical behaviors, such as intrinsic giant anomalous Hall effect, chiral anomaly effect in the bulks, and Fermi arcs on the surfaces. Here we report a scanning tunneling microscopy study on the magnetic Weyl semimetal candidate Co$_3$Sn$_2$S$_2$. According to the morphology and local density of states of the surface, we provide assignments to different surface terminations. The measured local density of states reveals a semimetal gap of ~300 mV, which is further verified as the gap in spin-minority bands using spin-resolved tunneling spectra. Additionally, signature for the nontrivial surface states around 50 mV is proposed. This is further confirmed by the observations of standing waves around a step-edge of the sample. Our observations and their comparison with band structure calculations provide direct yet timely evidence for the bulk and surface band structures of the magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$.

cond-mat.mtrl-sci↗

arXiv2019

Surface states in bulk single crystal of topological semimetal Co$_3$Sn$_2$S$_2$ towards water oxidation

The band inversion in topological phase matters bring exotic physical properties such as the emergence of a topologically protected surface states. They strongly influence the surface electronic structures of the investigated materials and could serve as a good platform to gain insight into the catalytic mechanism of surface reactions. Here we synthesized high-quality bulk single crystals of the topological semimetal Co$_3$Sn$_2$S$_2$. We found that at room temperature, Co$_3$Sn$_2$S$_2$ naturally hosts the band structure of a topological semimetal. This guarantees the existence of robust surface states from the Co atoms. Bulk single crystal of Co$_3$Sn$_2$S$_2$ exposes their Kagome lattice that constructed by Co atoms and have high electrical conductivity. They serves as catalytic centers for oxygen evolution process (OER), making bonding and electron transfer more efficient due to the partially filled $e_g$ orbital. The bulk single crystal exhibits outstanding OER catalytic performance, although the surface area is much smaller than that of Co-based nanostructured catalysts. Our findings emphasize the importance of tailoring topological non-trivial surface states for the rational design of high-activity electrocatalysts.

cond-mat.mtrl-sci↗

arXiv2019

Fermi-arc diversity on surface terminations of the magnetic Weyl semimetal Co3Sn2S2

Bulk-surface correspondence in Weyl semimetals assures the formation of topological "Fermi-arc" surface bands whose existence is guaranteed by bulk Weyl nodes. By investigating three distinct surface terminations of the ferromagnetic semimetal Co3Sn2S2 we verify spectroscopically its classification as a time reversal symmetry broken Weyl semimetal. We show that the distinct surface potentials imposed by three different terminations modify the Fermi-arc contour and Weyl node connectivity. On the Sn surface we identify intra-Brillouin zone Weyl node connectivity of Fermi-arcs, while on Co termination the connectivity is across adjacent Brillouin zones. On the S surface Fermi-arcs overlap with non-topological bulk and surface states that ambiguate their connectivity and obscure their exact identification. By these we resolve the topologically protected electronic properties of a Weyl semimetal and its unprotected ones that can be manipulated and engineered.

cond-mat.mes-hall↗

arXiv2018

Topological insulators vs. topological Dirac semimetals in honeycomb compounds

Intriguing physical property of materials stems from their chemical constituent whereas the connection between them is often not clear. Here, we uncover a general chemical classification for the two quantum phases in the honeycomb ABX structure--topological insulator (TI) and topological Dirac semimetal (TDSM). First, we find among the 816 (existing as well as hypothetical) calculated compounds, 160 TI's (none were noted before), 96 TDSM's, 282 normal insulators (NI's), and 278 metals. Second, based on this classification, we have distilled a simple chemical regularity based on compound formulae for the selectivity between TI and TDSM: The ABX compounds that are TDSM have B atoms (part of the BX honeycomb layers) that come from the Periodic Table columns XI (Cu, Ag, Au) or XII (Zn, Cd, Hg), or Mg (group II), whereas the ABX compounds whose B atoms come from columns I (Li, Na, K, Rb, Cs) or II (Ca, Sr, Ba) are TI's. Third, focusing on the ABX Bismide compounds that are thermodynamically stable, we find a structural motif that delivers topological insulation and stability at the same time. This study opens the way to simultaneously design new topological materials based on the compositional rules indicated here.

cond-mat.mtrl-sci↗

arXiv2018

Strong spin-Hall and Nernst effects in a p-band semimetal

Since spin currents can be generated, detected, and manipulated via the spin Hall effect (SHE), the design of strong SHE materials has become a focus in the field of spintronics. Because of the recent experimental progress also the spin Nernst effect (SNE), the thermoelectrical counterpart of the SHE, has attracted much interest. Empirically strong SHEs and SNEs are associated with $d$-band compounds, such as transition metals and their alloys -- the largest spin Hall conductivity (SHC) in a $p$-band material is $\sim 450$ $\left(\hbar/e\right)\left(Ω\cdot cm\right)^{-1}$ for a Bi-Sb alloy, which is only about a fifth of platinum. This raises the question whether either the SHE and SNE are naturally suppressed in $p$-bands compounds, or favourable $p$-band systems were just not identified yet. Here we consider the $p$-band semimetal InBi, and predict it has a record SHC $σ_{xy}^{z}\approx 1100 \ \left(\hbar/e\right)\left(Ω\cdot cm\right)^{-1}$ which is due to the presence of nodal-lines in its band structure. Also the spin-Nernst conductivity $α_{zx}^y\approx 1.2 \ (\hbar/e)(A/m\cdot K)$ is very large, but our analysis shows its origin is different as the maximum appears in a different tensor element. This insight gained on InBi provides guiding principles to obtain a strong SHE and SNE in $p$-band materials and establishes a more comprehensive understanding of the relationship between the SHE and SNE.

cond-mat.mtrl-sci↗

arXiv2018

Magnetic Weyl Semimetal in Quasi Two-dimensional Half Metallic Co$_3$Sn$_2$Se$_2$

We have found a ferromagnetic Weyl semimetal (WSM) in half metallic Co$_3$Sn$_2$Se$_2$. The three pairs of Weyl points near Fermi level (E$_F$) are derived from nodal lines gapped by spin-orbit coupling (SOC). Though the Weyl points are 0.11 eV above the charge neutral point, Fermi arc related states in the cleaved surface can range from E$_F$ -0.15 to E$_F$ +0.11 eV in energy space, due to the surface bands dispersion. Hence, Weyl points related physics should be detected by surface measurements, such as ARPES and STM. Because of the large Berry curvature deriving from the gapped nodal lines and Weyl points, the anomalous Hall conductivity of Co$_3$Sn$_2$Se$_2$ can keep above 620 S/cm in a large energy window. Beside magnetic WSM, Co$_3$Sn$_2$Se$_2$ also possesses a Z$_2$ topological semimetal phase as the temperature is above Curie temperature. Owing to the quasi two-dimensional lattice structure, it is also possible to realize quantum anomalous Hall effect in its 2D limit via the size effect. Therefore, Co$_3$Sn$_2$Se$_2$ provides a good platform for the interplay of different topological states and magnetic states.

cond-mat.mtrl-sci↗

arXiv2018

Visualization of electronic topology in ZrSiSe by scanning tunneling microscopy

As emerging topological nodal-line semimetals, the family of ZrSiX (X = O, S, Se, Te) has attracted broad interests in condensed matter physics due to their future applications in spintonics. Here, we apply a scanning tunneling microscopy (STM) to study the structural symmetry and electronic topology of ZrSiSe. The glide mirror symmetry is verified by quantifying the lattice structure of the ZrSe bilayer based on bias selective topographies. The quasiparticle interference analysis is used to identify the band structure of ZrSiSe. The nodal line is experimentally determined at $\sim$ 250 meV above the Fermi level. An extra surface state Dirac point at $\sim$ 400 meV below the Fermi level is also determined. Our STM measurement provides a direct experimental evidence of the nodal-line state in the family of ZrSiX.

cond-mat.mtrl-sci↗

arXiv2016

Topological Nodal Line Semimetals in CaP3 family of materials

We propose that CaP3 family of materials, which include CaP3, CaAs3, SrP3, SrAs3 and BaAs3 can host a three-dimensional topological nodal line semimetal states. Based on first-principle calculations and kp model analysis, we show that a closed topological nodal line exists near the Fermi energy, which is protected by the coexistence of time-reversal and spatial inversion symmetry when the band inversion happens. A drumhead-like surface states are also obtained on the c-direction surface of these materials.

cond-mat.mtrl-sci↗

arXiv2015

Two-Dimensional Oxide Topological Insulator With Iron-Pnictide Superconductor LiFeAs Structure

By using first-principles calculations, we propose that ZrSiO can be looked as a three-dimensional (3D) oxide weak topological insulator (TI) and its single layer is a long-sought-after 2D oxide TI with a band gap up to 30 meV. Calculated phonon spectrum of the single layer ZrSiO indicates it is dynamically stable and the experimental achievements in growing oxides with atomic precision ensure that it can be readily synthesized. This will lead to novel devices based on TIs, the so called "topotronic" devices, operating under room-temperature and stable when exposed in the air. Thus, a new field of "topotronics" will arise. Another intriguing thing is this oxide 2D TI has the similar crystal structure as the well-known iron-pnictide superconductor LiFeAs. This brings great promise in realizing the combination of superconductor and TI, paving the way to various extraordinary quantum phenomena, such as topological superconductor and Majorana modes. We further find that there are many other isostructural compounds hosting the similar electronic structure and forming a $WHM$-family with $W$ being Zr, Hf or La, $H$ being group IV or group V element, and $M$ being group VI one.

cond-mat.mtrl-sci↗