arXiv subjects

Bahadur Singh

Publications and source records attributed to Bahadur Singh.

At least 55 records · Page 3Linked to original sources

arXiv2023

High-$T_c$ superconductors as a New Playground for High-order Van Hove singularities and Flat-band Physics

Beyond the two-dimensional (2D) saddle-point Van Hove singularities (VHSs) with logarithmic divergences in the density of states (DOS), recent studies have identified higher-order VHSs with faster-than-logarithmic divergences that can amplify electron correlation effects. Here we show that the cuprate high-Tc superconductors harbor high-order VHSs in their electronic spectra and unveil a new correlation that the cuprates with high-order VHSs display higher Tc. Our analysis indicates that the normal and higher-order VHSs can provide a straightforward new marker for identifying propensity of a material toward the occurrence of correlated phases such as excitonic insulators and supermetals. Our study opens up a new materials playground for exploring the interplay between high-order VHSs, superconducting transition temperatures and electron correlation effects in the cuprates and related high-Tc superconductors.

cond-mat.supr-con↗

arXiv2023

Evolution of high-order Van Hove singularities away from cuprate-like band dispersions and its implications for cuprate superconductivity

We discuss the evolution of high-order Van Hove singularities (hoVHSs) that carry faster-than logarithmic divergences over a wide range of parameters in cuprate-like electronic band dispersions. Numerical analysis gives insight into the quantization of the VHS power-law-exponent pV and into transitions between hoVHSs with different values of pV. The cuprates are found to lie in the parameter regime where the amplitude of the hoVHS is not too large. Our study indicates that the occurrence of high-temperature superconductivity requires simultaneous tuning of two different competing orders (antiferromagnetism and the density wave associated with the hoVHS in cuprates), which is why it is so rare.

cond-mat.supr-con↗

arXiv2023

Axion optical induction of antiferromagnetic order

Using circularly-polarized light to control quantum matter is a highly intriguing topic in physics, chemistry and biology. Previous studies have demonstrated helicity-dependent optical control of spatial chirality and magnetization $M$. The former is central for asymmetric synthesis in chemistry and homochirality in bio-molecules, while the latter is of great interest for ferromagnetic spintronics. In this paper, we report the surprising observation of helicity-dependent optical control of fully-compensated antiferromagnetic (AFM) order in 2D even-layered MnBi$_2$Te$_4$, a topological Axion insulator with neither chirality nor $M$. We further demonstrate helicity-dependent optical creation of AFM domain walls by double induction beams and the direct reversal of AFM domains by ultrafast pulses. The control and reversal of AFM domains and domain walls by light helicity have never been achieved in any fully-compensated AFM. To understand this optical control, we study a novel type of circular dichroism (CD) proportional to the AFM order, which only appears in reflection but is absent in transmission. We show that the optical control and CD both arise from the optical Axion electrodynamics, which can be visualized as a Berry curvature real space dipole. Our Axion induction provides the possibility to optically control a family of $\mathcal{PT}$-symmetric AFMs such as Cr$_2$O$_3$, CrI$_3$ and possibly novel states in cuprates. In MnBi$_2$Te$_4$, this further opens the door for optical writing of dissipationless circuit formed by topological edge states.

cond-mat.mes-hall↗

arXiv2023

Peierls distortion driven multi-orbital origin of charge density waves in the undoped infinite-layer nickelate

Understanding similarities and differences between the cuprate and nickelate superconductors is drawing intense current interest. Competing charge orders have been observed recently in the $undoped$ infinite-layer nickelates in sharp contrast to the $undoped$ cuprates which exhibit robust antiferromagnetic insulating ground states. The microscopic mechanisms driving these differences remain unclear. Here, using in-depth first-principles and many-body theory based modeling, we show that the parent compound of the nickelate family, LaNiO$_2$, hosts a charge density wave (CDW) ground state with the predicted wavevectors in accord with the corresponding experimental findings. The CDW ground state is shown to be connected to a multi-orbital Peierls distortion. Our study points to the key role of electron-phonon coupling effects in the infinite-layer nickelates.

cond-mat.str-el↗

arXiv2023

Sign change of the anomalous Hall effect and the anomalous Nernst effect in Weyl semimetal CeAlSi

We report the anomalous Hall effect (AHE) and the anomalous Nernst effect (ANE) data for the non-collinear Weyl semimetal CeAlSi. The anomalous Hall conductivity (σ_ij^A) was measured for two different orientations of the magnetic field (B), namely σ_yz^A for B II a and σ_xy^A for B II c, where a and c denote the crystallographic axes. We find that σ_xy^A and σ_yz^A are of opposite sign and both are large below the Curie temperature (T_C). In the paramagnetic phase, σ_xy^A raises even more and goes through a maximum at T ~ 170 K, whereas the absolute value of σ_yz^A decreases with increasing temperature. The origin of the sign difference between σ_xy^A and σ_yz^A was attributed to the reconstruction of the band structure under the variation of the spin orientation. Further, in a system where humps in the AHE are present and scalar spin chirality is zero, we show that the k-space topology plays an important role to determine the transport properties at both low and high temperatures. We also observed the anomalous contribution in the Nernst conductivity (α_xy^A) measured for B II c. α_xy^A/T turns out to be sizeable in the magnetic phase and above T_C slowly decreases with temperature. We were able to recreate the temperature dependences of σ_xy^A and α_xy^A/T in the paramagnetic phase using a single band toy-model assuming a non-zero Berry curvature in the vicinity of the Weyl node. A decisive factor appears to be a small energy distance between the Fermi level and a Weyl point.

cond-mat.str-el↗

arXiv2023

Engineering axion insulator phase in superlattices with inversion symmetry breaking

We study theoretically the interplay between magnetism and topology in three-dimensional HgTe/MnTe superlattices stacked along the (001) axis. Our results show the evolution of the magnetic topological phases with respect to the magnetic configurations. An axion insulator phase is observed for the antiferromagnetic order with the out-of-plane Néel vector direction below a critical thickness of MnTe, which is the ground state amongst all magnetic configurations. Defining $T$ as the time-reversal symmetry, this axion insulator phase is protected by a magnetic two-fold rotational symmetry $C_2{\cdot}T$. The axion insulator phase evolves into a trivial insulator as we increase the thickness of the magnetic layers. By switching the Néel vector direction into the $ab$ plane, the system realizes different antiferromagnetic topological insulators depending on the thickness of MnTe. These phases feature gapless surface Dirac cones shifted away from high-symmetry points on surfaces perpendicular to the Néel vector direction of the magnetic layers. In the presence of ferromagnetism, the system realizes a magnetic Weyl semimetal and a ferromagnetic semimetal for out-of-plane and in-plane magnetization directions, respectively. We observe large anomalous Hall conductivity in the presence of ferromagnetism in the three-dimensional superlattice.

cond-mat.mtrl-sci↗

arXiv2023

Surprisingly large anomalous Hall effect and giant negative magnetoresistance in half-topological semimetals

Large intrinsic anomalous Hall effect (AHE) due to the Berry curvature in magnetic topological semimetals is attracting enormous interest due to its fundamental importance and technological relevance. Mechanisms resulting in large intrinsic AHE include diverging Berry curvature in Weyl semimetals, anticrossing nodal rings or points of non-trivial bands, and noncollinear spin structures. Here we show that a half-topological semimetal (HTS) state near a topological critical point can provide a new mechanism for driving an exceptionally large AHE. We reveal this through a systematic experimental and theoretical study of the antiferromagnetic (AFM) half-Heusler compound TbPdBi. We not only observed an unusual AHE with a surprisingly large anomalous Hall angle ΘH (tan ΘH ~ 2, the largest among the antiferromagnets) in its field-driven ferromagnetic (FM) phase, but also found a distinct Hall resistivity peak in the canted AFM phase within a low field range, where its isothermal magnetization is nearly linearly dependent on the field. Moreover, we observed a nearly isotropic, giant negative magnetoresistance with a magnitude of ~98%. Our in-depth theoretical modelling demonstrates that these exotic transport properties originate from the HTS state. A minimal Berry curvature cancellation between the trivial spin-up and nontrivial spin-down bands results not only in an extremely large AHE, but it also enhances the spin polarization of the spin-down bands substantially and thus leads to a giant negative magnetoresistance. Our study advances the understanding of the interplay between band topology and magnetism and offers new clues for materials design for spintronics and other applications.

cond-mat.mes-hall↗

arXiv2023

Coexistence of phononic Weyl, nodal line, and threefold excitations in chalcopyrite CdGeAs$_{2}$ and associated thermoelectric properties

Realization of topologically protected quantum states leads to unprecedented opportunities for fundamental science and device applications. Here, we demonstrate the coexistence of multiple topological phononic states and calculate the associated thermoelectric properties of a chalcopyrite material CdGeAs$_2$ using first-principles theoretical modeling. CdGeAs$_{2}$ is a direct bandgap semiconductor with a bandgap of $0.65$ eV. By analysing the phonon spectrum and associated symmetries, we show the presence of nearly isolated Weyl, nodal line, and threefold band crossings in CdGeAs$_2$. Specifically, the two triply degenerate points (TDPs) identified on the $k_{z}$ axis are formed by the optical phonons bands 7, 8, and 9 with type-II energy dispersion. These TDPs form a time reversal pair and are connected by a straight nodal line with zero Berry phase. The TDPs formed between bands 14, 15, and 16 exhibit type-I crossings and are connected through the open straight nodal line. Our transport calculations show a large thermopower exceeding $\sim$500 and $200$ $\rm μV/K$ for the hole and electron carriers, respectively, above 500 K with a carrier doping of 10$^{18}$ cm$^{-3}$. The large thermopower in $p$-type CdGeAs$_{2}$ is a consequence of the sharp density of states appear from the presence of a heavy hole band at the $Γ$ point. We argue that the presence of topological states in the phonon bands could lead to low lattice thermal conductivity and drive a high figure-of-merit in CdGeAs$_{2}$.

cond-mat.str-el↗

arXiv2022

Critical role of magnetic moments on lattice dynamics in YBa${}_{2}$Cu${}_{3}$O${}_{6}$

The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by the absence of an accurate first-principles description of the combined electronic, magnetic, and lattice degrees of freedom. Utilizing the recently constructed r$^2$SCAN density functional that stabilizes the antiferromagnetic (AFM) state of the pristine oxide YBa$_2$Cu$_3$O$_6$, we faithfully reproduce the experimental dispersion of key phonon modes. We further find significant magnetoelastic coupling in numerous high energy Cu-O bond stretching optical branches, where the AFM results improve over the soft non-magnetic phonon bands.

cond-mat.supr-con↗

arXiv2022

Coupling between colossal charge density wave ordering and magnetism in Ho2Ir3Si5

Ho2Ir3Si5 belongs to the family of three-dimensional (3D) R2Ir3Si5 (R = Lu, Er and Ho) compounds that exhibit a colossal first-order charge density wave (CDW) transition where there is a strong orthorhombic-to-triclinic distortion of the lattice accompanied by superlattice reflections. The analysis by single-crystal X-ray diffraction (SXRD) has revealed that the Ir-Ir zigzag chains along c are responsible for the CDW in all three compounds. The replacement of the rare earth element from non-magnetic Lu to magnetic Er or Ho lowers TCDW, where TCDWLu = 200 K, TCDWEr = 150 K and TCDWHo = 90 K. Out of the three compounds, Ho2Ir3Si5 is the only system where second-order superlattice reflections could be observed, indicative of an anharmonic shape of the modulation wave. The CDW transition is observed as anomalies in the temperature dependencies of the specific heat, electrical conductivity and magnetic susceptibility, which includes a large hysteresis of 90 to 130 K for all measured properties, thus corroborating the SXRD measurements. Similar to previously reported Er2Ir3Si5, there appears to be a coupling between CDW and magnetism such that the Ho3+ magnetic moments are influenced by the CDW transition, even in the paramagnetic state. Moreover, earlier investigations on polycrystalline material revealed antiferromagnetic (AFM) ordering at TN = 5.1 K, whereas AFM order is suppressed and only the CDW is present in our highly ordered single-crystal. First-principles calculations predict Ho2Ir3Si5 to be a metal with coexisting electron and hole pockets at the Fermi level. The Ho and Ir atoms have spherically symmetric metallic-type charge density distributions that are prone to CDW distortion. Phonon calculations affirm that the Ir atoms are primarily responsible for the CDW distortion, which is in agreement with the experiment.

cond-mat.str-el↗

arXiv2022

Behavior of gapped and ungapped Dirac cones in an antiferromagnetic topological metal, SmBi

We studied the behavior of nontrivial Dirac fermion states in an antiferromagnetic metal SmBi using angle-resolved photoemission spectroscopy (ARPES). The experimental results exhibit multiple Fermi pockets around $\overlineΓ$ and $\overline{M}$ points along with a band inversion in the spectrum along the $\overlineΓ$-$\overline{M}$ line consistent with the density functional theory results. In addition, ARPES data reveal Dirac cones at $\overlineΓ$ and $\overline{M}$ points within the energy gap of the bulk bands. The Dirac cone at $\overline{M}$ exhibit a distinct Dirac point and is intense in the high photon energy data while the Dirac cone at $\overlineΓ$ is intense at low photon energies. Employing ultra-high-resolution ARPES, we discover destruction of a Fermi surface constituted by the surface states across the Neél temperature of 9 K. Interestingly, the Dirac cone at $\overlineΓ$ is found to be gapped at 15 K and the behavior remains similar across the magnetic transition. These results reveal complex momentum dependent gap formation and fermi surface destruction across magnetic transition in an exotic correlated topological material; the interplay between magnetism and topology in this system calls for ideas beyond existing theoretical models.

cond-mat.str-el↗

arXiv2022

Switchable large-gap quantum spin Hall state in two-dimensional MSi$_2$Z$_4$ materials class

Quantum spin Hall (QSH) insulators exhibit spin-polarized conducting edge states that are topologically protected from backscattering and offer unique opportunities for addressing fundamental science questions and device applications. Finding viable materials that host such topological states, however, remains a challenge. Here by using in-depth first-principles theoretical modeling, we predict large bandgap QSH insulators in recently bottom-up synthesized two-dimensional (2D) MSi$_2$Z$_4$ (M = Mo or W and Z = P or As) materials family with $1T^\prime$ structure. A structural distortion in the $2H$ phase drives a band inversion between the metal (Mo/W) $d$ and $p$ states of P/As to realize spinless Dirac cone states without spin-orbit coupling. When spin-orbit coupling is included, a hybridization gap as large as $\sim 204$ meV opens up at the band crossing points, realizing spin-polarized conducting edge states with nearly quantized spin Hall conductivity. We also show that the inverted band gap is tunable with a vertical electric field which drives a topological phase transition from the QSH to a trivial insulator with Rashba-like edge states. Our study identifies 2D MSi$_2$Z$_4$ materials family with $1T^\prime$ structure as large bandgap, tunable QSH insulators with protected spin-polarized edge states and large spin-Hall conductivity.

cond-mat.mes-hall↗

arXiv2022

Strongly bound excitons in monolayer MoSi$_2$Z$_4$ (Z = pnictogen)

Reduced dielectric screening in two-dimensional materials enables bound excitons, which modifies their optical absorption and optoelectronic response even at room temperature. Here, we demonstrate the existence of excitons in the bandgap of the monolayer family of the newly discovered synthetic MoSi$_2$Z$_4$ (Z = N, P, and As) series of materials. All three monolayers support several bright and strongly bound excitons with binding energies varying from 1 eV to 1.35 eV for the lowest energy exciton resonances. On increasing the pump fluence, the exciton binding energies get renormalized, leading to a redshift-blueshift crossover. Our study shows that the MoSi$_2$Z$_4$ series of monolayers offer an exciting test-bed for exploring the physics of strongly bound excitons and their non-equilibrium dynamics.

cond-mat.mes-hall↗

arXiv2022

Topological spiral magnetism in the Weyl semimetal SmAlSi

Weyl electrons are intensely studied due to novel charge transport phenomena such as chiral anomaly, Fermi arcs, and photogalvanic effect. Recent theoretical works suggest that Weyl electrons can also participate in magnetic interactions, and the Weyl-mediated indirect exchange coupling between local moments is proposed as a new mechanism of spiral magnetism that involves chiral electrons. Despite reports of incommensurate and non-collinear magnetic ordering in Weyl semimetals, an actual spiral order has remained hitherto undetected. Here, we present evidence of Weyl-mediated spiral magnetism in SmAlSi from neutron diffraction, transport, and thermodynamic data. We show that the spiral order in SmAlSi results from the nesting between topologically non-trivial Fermi pockets and weak magnetocrystalline anisotropy, unlike related materials (Ce,Pr,Nd)AlSi, where a strong anisotropy prevents the spins from freely rotating. We map the magnetic phase diagram of SmAlSi and reveal an A-phase where topological magnetic excitations may exist. This is corroborated by the observation of a topological Hall effect within the A-phase.

cond-mat.mtrl-sci↗

arXiv2022

Critical role of magnetic moments in heavy-fermion materials: revisiting mysteries of SmB$_{6}$

Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell $f$ ions and the complexity of the associated charge, orbital, and spin degrees of freedom. SmB$_6 $ is a prototypical heavy-fermion compound that is electrically insulating but yet it displays quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB$_6$ is a topological Kondo insulator. Here, by treating the spin degree of freedom on an equal footing with other degrees of freedom using the parameter-free strongly-constrained and appropriately-normed (SCAN) density functional, we explore the ground-state electronic structure of SmB$_{6}$. A number of competing magnetic phases lying very closely in energy are found, indicating the key role of spin fluctuations in the material. The computed band structure, crystal-field splittings in the $f$-electron complex, the heavy effective electron mass at the Fermi energy, and the large specific heat are all in good agreement with the corresponding experimental results. In particular, our predicted FS explains the experimentally observed bulk quantum oscillations as well as the low electrical conductivity of SmB$_{6}$. The topological Kondo state of SmB$_6$ is shown to be robust regardless of its magnetic configuration. The excellent performance of SCAN in heavy-fermion systems is explained in terms of its ability to treat self-interaction errors and symmetry breaking within the framework of the density functional theory. Our study provides a new approach for modeling heavy-fermion materials.

cond-mat.str-el↗

arXiv2022

Analysis of the unconventional chiral fermions in a non-centrosymmetric chiral crystal $\textbf {PtAl}$

Symmetry-protected non-trivial states in chiral topological materials hold immense potential for fundamental science and technological advances. Here, we report electrical transport, quantum oscillations, and electronic structure results of a single crystal of chiral quantum material $\rm PtAl$. Based on the de Haas-van Alphen (dHvA) oscillations, we show that the smallest Fermi pocket ($α$) possesses a non-trivial Berry phase $1.16$$π$. The band associated with this Fermi pocket carries a linear energy dispersion over a substantial energy window of $\sim$700 meV that is further consistent with the calculated optical conductivity. First-principles calculations unfold that $\rm PtAl$ is a higher-fold chiral fermion semimetal where structural chirality drives the chiral fermions to lie at the high-symmetry $Γ$ and $R$ points of the cubic Brillouin zone. In the absence of spin-orbit coupling, the band crossings at $Γ$ and $\rm R$ points are three- and four-fold degenerate with a chiral charge of $-2$ and $+2$, respectively. The inclusion of spin-orbit coupling transforms these crossing points into four- and six-fold degenerate points with a chiral charge of $-4$ and $+4$. Nontrivial surface states on the $(001)$ plane connect the bulk projected chiral points through the long helical Fermi arcs that spread over the entire Brillouin zone.

cond-mat.str-el↗

arXiv2022

Topological states in superlattices of HgTe-class materials for engineering three-dimensional flat bands

In search of materials with three-dimensional flat band dispersions, using {\em ab-initio} computations, we investigate how topological phases evolve as a function of hydrostatic pressure and uniaxial strain in two types of superlattices: HgTe/CdTe and HgTe/HgSe. In short-period HgTe/CdTe superlattices, our analysis unveils the presence of isoenergetic nodal lines, which could host strain-induced three-dimensional flat bands at the Fermi level without requiring doping, when fabricated, for instance, as core-shell nanowires. In contrast, HgTe/HgSe short-period superlattices are found to harbor a rich phase diagram with a plethora of topological phases. Notably, the unstrained superlattice realizes an ideal Weyl semimetal with Weyl points situated at the Fermi level. A small-gap topological insulator with multiple band inversions can be obtained by tuning the volume: under compressive uniaxial strain, the material transitions sequentially into a Dirac semimetal to a nodal-line semimetal, and finally into a topological insulator with a single band inversion.

cond-mat.mtrl-sci↗

arXiv2022

Magnetically tunable Dirac and Weyl fermions in the Zintl materials family

Recent classification efforts encompassing crystalline symmetries have revealed rich possibilities for solid-state systems to support a tapestry of exotic topological states. However, finding materials that realize such states remains a daunting challenge. Here we show how the interplay of topology, symmetry, and magnetism combined with doping and external electric and magnetic field controls can be used to drive the previously unreported SrIn$_2$As$_2$ materials family into a variety of topological phases. Our first-principles calculations and symmetry analysis reveal that SrIn$_2$As$_2$ is a dual topological insulator with $Z_2=(1;000)$ and mirror Chern number $C_M= -1$. Its isostructural and isovalent antiferromagnetic cousin EuIn$_2$As$_2$ is found to be an axion insulator with $Z_4= 2$. The broken time-reversal symmetry via Eu doping in Sr$_{1-x}$Eu$_x$In$_2$As$_2$ results in a higher-order or topological crystalline insulator state depending on the orientation of the magnetic easy axis. We also find that antiferromagnetic EuIn$_2$P$_2$ is a trivial insulator with $Z_4= 0$, and that it undergoes a magnetic field-driven transition to an ideal Weyl fermion or nodal fermion state with $Z_4= 1$ with applied magnetic field. Our study identifies Sr$_{1-x}$Eu$_x$In$_2$(As, P)$_2$ as a new tunable materials platform for investigating the physics and applications of Weyl and nodal fermions in the scaffolding of crystalline and axion insulator states.

cond-mat.mes-hall↗