arXiv subjects

A. Bansil

Publications and source records attributed to A. Bansil.

At least 37 records · Page 2Linked to original sources

arXiv2015

Topological phase diagram and saddle point singularity in a tunable topological crystalline insulator

We report the evolution of the surface electronic structure and surface material properties of a topological crystalline insulator (TCI) Pb1-xSnxSe as a function of various material parameters including composition x, temperature T and crystal structure. Our spectroscopic data demonstrate the electronic groundstate condition for the saddle point singularity, the tunability of surface chemical potential, and the surface states' response to circularly polarized light. Our results show that each material parameter can tune the system between trivial and topological phase in a distinct way unlike as seen in Bi2Se3 and related compounds, leading to a rich and unique topological phase diagram. Our systematic studies of the TCI Pb1-xSnxSe are valuable materials guide to realize new topological phenomena.

cond-mat.mes-hall↗

arXiv2015

Visualizing the mixed bonding properties of liquid boron with high resolution Compton scattering

Bonding characteristics of liquid boron at 2500K are studied by using high resolution Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parinello molecular dynamics simulations. Covalent bond pairs are clearly shown to dominate in liquid boron along with the coexistence of diffuse pairs. Our study reveals the complex bonding pattern of liquid boron, and gives insight into the unusual properties of this high temperature liquid.

cond-mat.mtrl-sci↗

arXiv2015

Two distinct topological phases in the mixed valence compound YbB6 and its differences from SmB6

We discuss the evolution of topological states and their orbital textures in the mixed valence compounds SmB6 and YbB6 within the framework of the generalized gradient approximation plus onsite Coulomb interaction (GGA+U) scheme for a wide range of values of U. In SmB6, the topological Kondo insulator (TKI) gap is found to be insensitive to the value of U, but in sharp contrast, Kondo physics in isostructural YbB6 displays a surprising sensitivity to U. In particular, as U is increased in YbB6, the correlated TKI state in the weak-coupling regime transforms into a d-p-type topological insulator phase with a band inversion between Yb-5d and B-2p orbitals in the intermediate coupling range, without closing the insulating energy gap throughout this process. Our theoretical predictions related to the TKI and non-TKI phases in SmB6 and YbB6 are in substantial accord with recent angle-resolved photoemission spectroscopy (ARPES) experiments.

cond-mat.mtrl-sci↗

arXiv2015

Spectroscopic evidence for negative electronic compressibility in a quasi-three-dimensional spin-orbit correlated metal

Negative compressibility is a sign of thermodynamic instability of open or non-equilibrium systems. In quantum materials consisting of multiple mutually coupled subsystems, the compressibility of one subsystem can be negative if it is countered by positive compressibility of the others. Manifestations of this effect have so far been limited to low-dimensional dilute electron systems. Here we present evidence from angle-resolved photoemission spectroscopy (ARPES) for negative electronic compressibility (NEC) in the quasi-three-dimensional (3D) spin-orbit correlated metal (Sr1-xLax)3Ir2O7. Increased electron filling accompanies an anomalous decrease of the chemical potential, as indicated by the overall movement of the deep valence bands. Such anomaly, suggestive of NEC, is shown to be primarily driven by the lowering in energy of the conduction band as the correlated bandgap reduces. Our finding points to a distinct pathway towards an uncharted territory of NEC featuring bulk correlated metals with unique potential for applications in low-power nanoelectronics and novel metamaterials.

cond-mat.str-el↗

arXiv2015

Fermi Arcs vs. Fermi Pockets in Electron-doped Perovskite Iridates

We report on an angle resolved photoemission (ARPES) study of bulk electron-doped perovskite iridate, (Sr1-xLax)3Ir2O7. Fermi surface pockets are observed with a total electron count in keeping with that expected from La substitution. Depending on the energy and polarization of the incident photons, these pockets show up in the form of disconnected "Fermi arcs", reminiscent of those reported recently in surface electron-doped Sr2IrO4. Our observed spectral variation is consistent with the coexistence of an electronic supermodulation with structural distortion in the system.

cond-mat.str-el↗

arXiv2015

Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy

We present an incisive spectroscopic technique for directly probing redox orbitals based on bulk electron momentum density measurements via high-resolution x-ray Compton scattering. Application of our method to spinel LixMn2O4, a lithium ion battery cathode material, is discussed. The orbital involved in the lithium insertion and extraction process is shown to mainly be the oxygen 2p orbital. Moreover, the manganese 3d states are shown to experience spatial delocalization involving 0.16 electrons per Mn site during the battery operation. Our analysis provides a clear understanding of the fundamental redox process involved in the working of a lithium ion battery.

cond-mat.mtrl-sci↗

arXiv2015

Observation of a topological 3D Dirac semimetal phase in high-mobility Cd3As2

Experimental identification of three-dimensional (3D) Dirac semimetals in solid state systems is critical for realizing exotic topological phenomena and quantum transport such as the Weyl phases, high temperature linear quantum magnetoresistance and topological magnetic phases. Using high resolution angle-resolved photoemission spectroscopy, we performed systematic electronic structure studies on well-known compound Cd3As2. For the first time, we observe a highly linear bulk Dirac cone located at the Brillouin zone center projected onto the (001) surface which is consistent with a 3D Dirac semimetal phase in Cd3As2. Remarkably, an unusually high Dirac Fermion velocity up to 10.2 \textrmÅ{\cdot}$eV (1.5 \times 10^{6} ms^-1) is seen in samples where the mobility far exceeds 40,000 cm^2/V.s suggesting that Cd3As2 can be a promising candidate as a hypercone analog of graphene in many device-applications which can also incorporate topological quantum phenomena in a large gap setting. Our experimental identification of this novel topological 3D Dirac semimetal phase, distinct from a 3D topological insulator phase discovered previously, paves the way for exploring higher dimensional relativistic physics in bulk transport and for realizing novel Fermionic matter such as a Fermi arc nodal metal.

cond-mat.mes-hall↗

arXiv2015

An experimental algorithm for identifying the topological nature of Kondo and mixed valence insulators

Possible topological nature of Kondo and mixed valence insulators has been a recent topic of interest in condensed matter physics. Attention has focused on SmB6, which has long been known to exhibit low temperature transport anomaly, whose origin is of independent interest. We argue that it is possible to resolve the topological nature of surface states by uniquely accessing the surface electronic structure of the low temperature anomalous transport regime through combining state-of-the-art laser- and synchrotron-based angle-resolved photoemission spectroscopy (ARPES) with or without spin resolution. A combination of low temperature and ultra-high resolution (laser) which is lacking in previous ARPES studies of this compound is the key to resolve the possible existence of topological surface state in SmB6. Here we outline an experimental algorithm to systematically explore the topological versus trivial or mixed (topological and trivial surface state admixture as in the first 3D TI Bi$_{1-x}$Sb$_x$) nature of the surface states in Kondo and mixed valence insulators. We conclude based on this methodology that the observed topology of the surface Fermi surface in our low temperature data considered within the level of current resolution is consistent with the theoretically predicted topological picture, suggesting a topological origin of the dominant in-gap ARPES signal in SmB6.}

cond-mat.str-el↗

arXiv2014

A Minimal tight-binding model for ferromagnetic canted bilayer manganites

Half-metallicity in materials has been a subject of extensive research due to its potential for applications in spintronics. Ferromagnetic manganites have been seen as a good candidate, and aside from a small minority-spin pocket observed in La$_{2-2x}$Sr$_{1+2x}$Mn$_{2}$O$_{7}$ $(x=0.38)$, transport measurements show that ferromagnetic manganites essentially behave like half metals. Here we develop robust tight-binding models to describe the electronic band structure of the majority as well as minority spin states of ferromagnetic, spin-canted antiferromagnetic, and fully antiferromagnetic bilayer manganites. Both the bilayer coupling between the MnO$_2$ planes and the mixing of the $|x^2 - y^2>$ and $|3z^2 - r^2>$ Mn 3d orbitals play an important role in the subtle behavior of the bilayer splitting. Effects of $k_z$ dispersion are included.

cond-mat.str-el↗

arXiv2014

Gutzwiller Charge Phase Diagram of Cuprates, including Electron-Phonon Coupling Effects

Besides significant electronic correlations, high-temperature superconductors also show a strong coupling of electrons to a number of lattice modes. Combined with the experimental detection of electronic inhomogeneities and ordering phenomena in many high-T_c compounds, these features raise the question as to what extent phonons are involved in the associated instabilities. Here we address this problem based on the Hubbard model including a coupling to phonons in order to capture several salient features of the phase diagram of hole-doped cuprates. Charge degrees of freedom, which are suppressed by the large Hubbard U near half-filling, are found to become active at a fairly low doping level. We find that possible charge order is mainly driven by Fermi surface nesting, with competition between a near-(pi,pi) order at low doping and antinodal nesting at higher doping, very similar to the momentum structure of magnetic fluctuations. The resulting nesting vectors are generally consistent with photoemission and tunneling observations, evidence for charge density wave (CDW) order in YBa_2Cu_3O_{7-delta} including Kohn anomalies, and suggestions of competition between one- and two-q-vector nesting.

cond-mat.supr-con↗

arXiv2014

Intermediate Coupling Model of the Cuprates

We review the intermediate coupling model for treating electronic correlations in the cuprates. Spectral signatures of the intermediate coupling scenario are identified and used to adduce that the cuprates fall in the intermediate rather than the weak or the strong coupling limits. A robust, `beyond LDA' framework for obtaining wide-ranging properties of the cuprates via a GW-approximation based self-consistent self-energy correction for incorporating correlation effects is delineated. In this way, doping and temperature dependent spectra, from the undoped insulator to the overdoped metal, in the normal as well as the superconducting state, with features of both weak and strong coupling can be modeled in a material-specific manner with very few parameters. Efficacy of the model is shown by considering available spectroscopic data on electron and hole doped cuprates from angle-resolved photoemission (ARPES), scanning tunneling microscopy/spectroscopy (STM/STS), neutron scattering, inelastic light scattering, optical and other experiments. Generalizations to treat systems with multiple correlated bands such as the heavy-fermions, the ruthenates, and the actinides are discussed.

cond-mat.supr-con↗

arXiv2014

Topological phase transition and quantum spin Hall state in TlBiS$_2$

We have investigated the bulk and surface electronic structures and band topology of TlBiS$_2$ as a function of strain and electric field using \textit{ab-initio} calculations. In its pristine form, TlBiS$_2$ is a normal insulator, which does not support any non-trivial surface states. We show however that a compressive strain along the (111) direction induces a single band inversion with Z$_2$ = (1;000), resulting in a Dirac cone surface state with a large in-plane spin polarization. Our analysis shows that a critical point lies between the normal and topological phases where the dispersion of the 3D bulk Dirac cone at the $Γ$-point becomes nearly linear. The band gap in thin films of TlBiS$_2$ can be tuned through an out-of-the-plane electric field to realize a topological phase transition from a trivial insulator to a quantum spin Hall state. An effective $\mathbf{k \cdot p}$ model Hamiltonian is presented to simulate our first-principles results on TlBiS$_2$.

cond-mat.mes-hall↗

arXiv2014

Electronic structure and excitations in oxygen deficient CeO$_{2-δ}$ from DFT calculations

The electronic structures of supercells of CeO$_{2-δ}$ have been calculated within the Density Functional Theory (DFT). The equilibrium properties such as lattice constants, bulk moduli and magnetic moments are well reproduced by the generalized gradient approximation (GGA). Electronic excitations are simulated by robust total energy calculations for constrained states with atomic core- or valence-holes. Pristine ceria CeO$_2$ is found to be a non-magnetic insulator with magnetism setting in as soon as oxygens are removed from the structure. In the ground state of defective ceria, the Ce-$f$ majority band resides near the Fermi level, but appears at about 2 eV below the Fermi level in photoemission spectroscopy experiments due to final state effects. We also tested our computational method by calculating threshold energies in Ce-M$_5$ and O-K x-ray absorption spectroscopy and comparing theoretical predictions with the corresponding measurements. Our result that $f$ electrons reside near the Fermi level in the ground state of oxygen deficient ceria is crucial for understanding catalytic properties of CeO$_2$ and related materials.

cond-mat.mtrl-sci↗

arXiv2014

Saddle point singularity and topological phase diagram in a tunable topological crystalline insulator (TCI)

A topological crystalline insulator (TCI) is a new phase of topological matter, which is predicted to exhibit distinct topological quantum phenomena, since space group symmetries replace the role of time-reversal symmetry in the much-studied Z$_2$ topological insulators. Utilizing high-resolution angle-resolved photoemission spectroscopy (ARPES), we reveal the momentum space nature of interconnectivity of the Fermi surface pockets leading to a saddle point singularity within the topological surface state alone in the TCI Pb$_{0.7}$Sn$_{0.3}$Se. Moreover, we show that the measured momentum-integrated density of states exhibits pronounced peaks at the saddle point energies, demonstrating the van Hove singularities (VHSs) in the topological surface states, whose surface chemical potential, as we show, can be tuned via surface chemical gating, providing access to the topological correlated physics on the surface. Our experimental data reveal a delicate relationship among lattice constant, band gap and spin-orbit coupling strength associated with the topological phase transition in Pb$_{1-x}$Sn$_{x}$Se. Furthermore, we explore the robustness of the TCI phase with VHS in Pb$_{1-x}$Sn$_{x}$Se, which shows a variety of distinct topological phase transitions driven by either thermal instability or broken crystalline symmetry, and thus revealing a rich topological phase diagram connectivity in Pb$_{1-x}$Sn$_{x}$Se for the first time.

cond-mat.mes-hall↗

arXiv2013

Observation of a bulk 3D Dirac multiplet, Lifshitz transition, and nestled spin states in Na3Bi

Symmetry or topology protected Dirac fermion states in two and three dimensions constitute novel quantum systems that exhibit exotic physical phenomena. However, none of the studied spin-orbit materials are suitable for realizing bulk multiplet Dirac states for the exploration of interacting Dirac physics. Here we present experimental evidence, for the first time, that the compound Na3Bi hosts a bulk spin-orbit Dirac multiplet and their interaction or overlap leads to a Lifshitz transition in momentum space - a condition for realizing interactions involving Dirac states. By carefully preparing the samples at a non-natural-cleavage (100) crystalline surface, we uncover many novel electronic and spin properties in Na3Bi by utilizing high resolution angle- and spin-resolved photoemission spectroscopy measurements. We observe two bulk 3D Dirac nodes that locate on the opposite sides of the bulk zone center point $Γ$, which exhibit a Fermi surface Lifshitz transition and a saddle point singularity. Furthermore, our data shows evidence for the possible existence of theoretically predicted weak 2D nontrivial spin-orbit surface state with helical spin polarization that are nestled between the two bulk Dirac cones, consistent with the theoretically calculated (100) surface-arc-modes. Our main experimental observation of a rich multiplet of Dirac structure and the Lifshitz transition opens the door for inducing electronic instabilities and correlated physical phenomena in Na3Bi, and paves the way for the engineering of novel topological states using Na3Bi predicted in recent theory.

cond-mat.mes-hall↗

arXiv2013

Topological phase transition and two dimensional topological insulators in Ge-based thin films

We discuss possible topological phase transitions in Ge-based thin films of Ge(Bi$_x$Sb$_{1-x}$)$_2$Te$_4$ as a function of layer thickness and Bi concentration $x$ using the first principles density functional theory framework. The bulk material is a topological insulator at $x$ = 1.0 with a single Dirac cone surface state at the surface Brillouin zone center, whereas it is a trivial insulator at $x$ = 0. Through a systematic examination of the band topologies we predict that thin films of Ge(Bi$_x$Sb$_{1-x}$)$_2$Te$_4$ with $x$ = 0.6, 0.8 and 1.0 are candidates for two-dimensional (2D) topological insulators, which would undergo a 2D topological phase transition as a function of $x$. A topological phase diagram for Ge(Bi$_x$Sb$_{1-x}$)$_2$Te$_4$ thin films is presented to help guide their experimental exploration.

cond-mat.mes-hall↗

arXiv2013

Minority-spin $t_{2g}$ states and the degree of spin polarization in ferromagnetic metallic La$_{2-2x}$Sr$_{1+2x}$Mn$_2$O$_7$ ($x=0.38$)

Using angle-resolved photoemission spectroscopy (ARPES), we investigate the electronic band structure and Fermi surface of ferromagnetic La$_{2-2x}$Sr$_{1+2x}$Mn$_2$O$_7$ ($x=0.38$). Besides the expected two hole pockets and one electron pocket of majority-spin $e_g$ electrons, we show an extra electron pocket around the $Γ$ point. A comparison with first-principles spin-polarized band-structure calculations shows that the extra electron pocket arises from $t_{2g}$ electrons of minority-spin character, indicating this compound is not a complete half-metallic ferromagnet, with similar expectations for lightly-doped cubic manganites. However, our data suggest that a complete half-metallic state is likely to be reached as long as the bandwidth is mildly reduced. Moreover, the band-resolved capability of ARPES enables us to investigate the band structure effects on spin polarization for different experimental conditions.

cond-mat.str-el↗

arXiv2013

Surfaces of colloidal PbSe nanocrystals probed by thin-film positron annihilation spectroscopy

Positron annihilation lifetime spectroscopy (PALS) and positron-electron momentum density (PEMD) studies on multilayers of PbSe nanocrystals (NCs), supported by transmission electron microscopy (TEM), show that positrons are strongly trapped at NC surfaces, where they provide insight into the surface composition and electronic structure of PbSe NCs. Our analysis indicates abundant annihilation of positrons with Se electrons at the NC surfaces and with O electrons of the oleic ligands bound to Pb ad-atoms at the NC surfaces, which demonstrates that positrons can be used as a sensitive probe to investigate the surface physics and chemistry of nanocrystals inside multilayers. Ab-initio electronic structure calculations provide detailed insight in the valence and semi-core electron contributions to the positron-electron momentum density of PbSe. Both lifetime and PEMD are found to correlate with changes in the particle morphology characteristic of partial ligand removal.

cond-mat.mes-hall↗