arXiv subjects

A. Bansil

Publications and source records attributed to A. Bansil.

At least 145 records · Page 8Linked to original sources

arXiv2004

Influence of the Third Dimension of Quasi-Two-Dimensional Cuprate Superconductors on Angle-Resolved Photoemission Spectra

Angle-resolved photoemission spectroscopy (ARPES) presents significant simplications in analyzing strictly two-dimensional (2D) materials, but even the most anisotropic physical systems display some residual three-dimensionality. Here we demonstrate how this third dimension manifests itself in ARPES spectra of quasi-2D materials by considering the example of the cuprate Bi$_2$Sr$_2$CaCu$_2$O$_{8}$ (Bi2212). The intercell, interlayer hopping, which is responsible for $k_z$-dispersion of the bands, is found to induce an irreducible broadening to the ARPES lineshapes with a characteristic dependence on the in-plane momentum $k_\parallel$. Our study suggests that ARPES lineshapes can provide a direct spectroscopic window for establishing the existence of coherent c-axis conductivity in a material via the detection of this new broadening mechanism, and bears on the understanding of 2D to 3D crossover and pseudogap and stripe physics in novel materials through ARPES experiments.

cond-mat.supr-con↗

arXiv2004

Electron correlations, spontaneous magnetization and momentum density in quantum dots

The magnetization of quantum dots is discussed in terms of a relatively simple but exactly solvable model Hamiltonian. The model predicts oscillations in spin polarization as a function of dot radius for a fixed electron density. These oscillations in magnetization are shown to yield distinct signature in the momentum density of the electron gas, suggesting the usefulness of momentum resolved spectroscopies for investigating the magnetization of dot systems. We also present variational quantum Monte Carlo calculations on a square dot containing 12 electrons in order to gain insight into correlation effects on the interactions between like and unlike spins in a quantum dot.

cond-mat.mes-hall↗

arXiv2004

Dyson Orbitals, Quasi-Particle effects and Compton scattering

Dyson orbitals play an important role in understanding quasi-particle effects in the correlated ground state of a many-particle system and are relevant for describing the Compton scattering cross section beyond the frameworks of the impulse approximation (IA) and the independent particle model (IPM). Here we discuss corrections to the Kohn-Sham energies due to quasi-particle effects in terms of Dyson orbitals and obtain a relatively simple local form of the exchange-correlation energy. Illustrative examples are presented to show the usefulness of our scheme.

cond-mat.mtrl-sci↗

arXiv2004

Matrix Element and Strong Electron Correlation Effects in ARPES from Cuprates

We discuss selected results from our recent work concerning the ARPES (angle-resolved photoemission) spectra from the cuprates. Our focus is on developing an understanding of the effects of the ARPES matrix element and those of strong electron correlations in analyzing photointensities. With simulations on Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ (Bi2212), we show that the ARPES matrix element possesses remarkable selectivity properties, such that by tuning the photon energy and polarization, emission from the bonding or the antibonding states can be enhanced. Moreover, at low photon energies (below 25 eV), the Fermi surface (FS) emission is dominated by transitions from just the O-atoms in the CuO$_2$ planes. In connection with strong correlation effects, we consider the evolution with doping of the FS of Nd$_{2-x}$Ce$_x$CuO$_{4\pmδ}$ (NCCO) in terms of the $t$-$t'$-$U$ Hubbard model Hamiltonian. We thus delineate how the FS evolves on electron doping from the insulating state in NCCO. The Mott pseudogap is found to collapse around optimal doping suggesting the existence of an associated quantum critical point.

cond-mat.supr-con↗

arXiv2003

Spontaneous Magnetization and Electron Momentum Density in 3D Quantum Dots

We discuss an exactly solvable model Hamiltonian for describing the interacting electron gas in a quantum dot. Results for a spherical square well confining potential are presented. The ground state is found to exhibit striking oscillations in spin polarization with dot radius at a fixed electron density. These oscillations are shown to induce characteristic signatures in the momentum density of the electron gas, providing a novel route for direct experimental observation of the dot magnetization via spectroscopies sensitive to the electron momentum density.

cond-mat.mtrl-sci↗

arXiv2003

Compton scattering beyond the impulse approximation

We treat the non-relativistic Compton scattering process in which an incoming photon scatters from an N-electron many-body state to yield an outgoing photon and a recoil electron, without invoking the commonly used frameworks of either the impulse approximation (IA) or the independent particle model (IPM). An expression for the associated triple differential scattering cross section is obtained in terms of Dyson orbitals, which give the overlap amplitudes between the N-electron initial state and the (N-1) electron singly ionized quantum states of the target. We show how in the high energy transfer regime, one can recover from our general formalism the standard IA based formula for the cross section which involves the ground state electron momentum density (EMD) of the initial state. Our formalism will permit the analysis and interpretation of electronic transitions in correlated electron systems via inelastic x-ray scattering (IXS) spectroscopy beyond the constraints of the IA and the IPM.

cond-mat.str-el↗

arXiv2003

Remarkable site selectivity properties of the ARPES matrix element in Bi$_2$Sr$_2$CaCu$_2$O$_8$

We show that the ARPES spectra for emission from the bonding as well as the antibonding Fermi surface sheet in Bi$_2$Sr$_2$CaCu$_2$O$_8$ (Bi2212) possess remarkable site selectivity properties in that the emission for photon energies less than 25 eV is dominated by $p \to d$ excitations from just the O-sites in the CuO$_2$ planes. There is little contribution from Cu electrons to the ARPES intensity, even though the initial states at the Fermi energy contain an admixture of Cu-$d$ and O-$p$ electrons. We analyze the origin of this effect by considering the nature of the associated dipole matrix element in detail and find that various possible transition channels (other than $p \to d$ on O-sites) are effectively blocked by either the fact that the related radial cross section is small and/or a lack of available final states. Our prediction that ARPES can preferentially sample Cu or O states by tuning the photon energy suggests novel possibilities for exploiting energy dependent ARPES spectra for probing initial state characters in the cuprates.

cond-mat↗

arXiv2002

Electron momentum density in Cu0.9Al0.1

A reconstruction technique based on the solution of the Radon transform in terms of Jacobi polynomials is used to obtain the 3D electron momentum density rho(p) from nine high-resolution Compton profiles (CPs) for a Cu0.9Al0.1 disordered alloy single crystal. The method was also applied to theoretical CPs computed within the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) first-principles scheme for the same nine orientations of the crystal. The experimental density rho(p) is in satisfactory agreement with the theoretical density and shows most details of the Fermi surface (FS) and exhibits electron correlation effects. We comment on the map of the FS obtained by folding the reconstructed rho(p) into the first Brillouin zone which yields the occupation number density, rho(k). A test of the validity of data via a consistency condition (within our reconstruction algorithm) as well as the propagation of experimental noise in the reconstruction of both rho(p) and rho(k) are investigated.

cond-mat.mtrl-sci↗

arXiv2002

Reconstructed Momentum Density and Fermi Surface in Cu0.9Al0.1

A reconstruction technique based on Radon transforms is used to obtain 3D electron momentum density rho(p) using nine recently measured high-resolution Compton profiles (CPs) from a Cu_{0.9}Al_{0.1} disordered alloy single crystal. The method was also applied to nine corresponding theoretical CPs computed within the KKR-CPA first-principles scheme in order to show that our reconstruction procedure reproduces rho(p) reasonably. We comment briefly on how well a map of the Fermi surface (FS) can be obtained by folding the reconstructed rho(p) into the first Brillouin zone.

cond-mat.mtrl-sci↗

arXiv2002

Quantum Critical Point in Electron-Doped Cuprates

We analyze doping dependent spectral intensities and Fermi surface maps obtained recently in Nd$_{2-x}$Ce$_x$CuO$_{4\pmδ}$ (NCCO) via high resolution ARPES measurements, and show that the behavior of this electron-doped compound can be understood as the closing of a Mott (pseudo) gap, leading to a quantum critical point just above optimal doping. The doping dependence of the effective Hubbard $U$ adduced by comparing theoretical and experimental spectra is in resonable accord with various estimates and a simple screening calculation.

cond-mat.supr-con↗

arXiv2001

How different Fermi surface maps emerge in photoemission from Bi2212

We report angle-resolved photoemission spectra (ARPES) from the Fermi energy ($E_F$) over a large area of the ($k_x,k_y$) plane using 21.2 eV and 32 eV photons in two distinct polarizations from an optimally doped single crystal of Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ (Bi2212), together with extensive first-principles simulations of the ARPES intensities. The results display a wide-ranging level of accord between theory and experiment and clarify how myriad Fermi surface (FS) maps emerge in ARPES under various experimental conditions. The energy and polarization dependences of the ARPES matrix element help disentangle primary contributions to the spectrum due to the pristine lattice from those arising from modulations of the underlying tetragonal symmetry and provide a route for separating closely placed FS sheets in low dimensional materials.

cond-mat.supr-con↗

arXiv2001

Matrix element effects in angle-resolved photoemission from Bi2212: Energy and polarization dependencies, final state spectrum, spectral signatures of specific transitions and related issues

We have carried out extensive simulations of the angle-resolved photoemission (ARPES) intensity in Bi2212 within the one-step and three-step type models using a first-principles band theory framework. The focus is on understanding the behavior of emissions from the antibonding and bonding bands arising from the $CuO_2$ bilayers around the $\overline{M}(π,0)$ symmetry point. The specific issues addressed include: Dependencies of the photointensity on the energy and polarization of the incident light; character of the initial and final states involved as well as the spectrum of the relevant final states; and, changes in the spectral intensity as a function of the perpendicular component, $k_\perp$, of the momentum of the photoelectron. Considerable insight into the nature of individual transitions is adduced by examining the momentum matrix element for bulk transitions within the solid and by further decomposing this matrix element into contributions from various atomic sites and angular momentum channels. These results indicate that, via remarkable interference effects, the ARPES matrix element can in particular cases help zoom in on the properties of electrons excited from specific sites and/or angular momentum channels even in a complex material.

cond-mat.supr-con↗

arXiv2001

A Novel 2D Folding Technique for Enhancing Fermi Surface Signatures in the Momentum Density: Application to Compton Scattering Data from an Al-3at%Li Disordered Alloy

We present a novel technique for enhancing Fermi surface (FS) signatures in the 2D distribution obtained after the 3D momentum density in a crystal is projected along a specific direction in momentum space. These results are useful for investigating fermiology via high resolution Compton scattering and positron annihilation spectroscopies. We focus on the particular case of the (110) projection in an fcc crystal where the standard approach based on the use of the Lock-Crisp-West (LCW) folding theorem fails to give a clear FS image due to the strong overlap with FS images obtained through projection from higher Brillouin zones. We show how these superposed FS images can be disentangled by using a selected set of reciprocal lattice vectors in the folding process. The applicability of our partial folding scheme is illustrated by considering Compton spectra from an Al-3at%Li disordered alloy single crystal. For this purpose, high resolution Compton profiles along nine directions in the (110) plane were measured. Corresponding highly accurate theoretical profiles in Al-3at%Li were computed within the local density approximation (LDA)-based Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) first-principles framework. A good level of overall accord between theory and experiment is obtained, some expected discrepancies reflecting electron correlation effects notwithstanding, and the partial folding scheme is shown to yield a clear FS image in the (110) plane in Al-3%Li.

cond-mat.mtrl-sci↗

arXiv2001

Treatment of Correlation Effects in Electron Momentum Density: Density Fuctional Theory and Beyond

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in solids. In order to go beyond the framework of the density functional theory (DFT), we consider for the correlated system a BCS-like approach in which we start with a singlet pair wavefunction or a 'geminal' from which the many body wavefunction is then constructed by taking an antisymmetrized geminal product (AGP). A relatively simple practical implementation of the AGP method is developed where the one-particle orbitals are approximated by the Kohn-Sham solutions used in standard band computations, and the orbital-dependent BCS energy scale $Δ_i$ is determined through a readily computed exchange-type integral. The methodology is illustrated by considering EMD and Compton profiles in Li, Be and Al. It is found that in Li the present scheme predicts a substantial renormalization of the LDA result for the EMD; in Be, the computed correlation effect is anisotropic, while in Al, the deviations from the LDA are relatively small. These theoretical predictions are in qualitative accord with the corresponding experimental observations on Li, Be and Al, and indicate the potential of the AGP method for describing correlation effects on the EMD in wide classes of materials.

cond-mat.str-el↗

arXiv2000

A High-Resolution Compton Scattering Study of the Electron Momentum Density in Al

We report high-resolution Compton profiles (CP's) of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density approximation (LDA) based band-theory framework. A good accord between theory and experiment is found with respect to the overall shapes of the CP's, their first and second derivatives, as well as the anisotropies in the CP's defined as differences between pairs of various CP's. There are however discrepancies in that, in comparison to the LDA predictions, the measured profiles are lower at low momenta, show a Fermi cutoff which is broader, and display a tail which is higher at momenta above the Fermi momentum. A number of simple model calculations are carried out in order to gain insight into the nature of the underlying 3D momentum density in Al, and the role of the Fermi surface in inducing fine structure in the CP's. The present results when compared with those on Li show clearly that the size of discrepancies between theoretical and experimental CP's is markedly smaller in Al than in Li. This indicates that, with increasing electron density, the conventional picture of the electron gas becomes more representative of the momentum density and that shortcomings of the LDA framework in describing the electron correlation effects become less important.

cond-mat.mtrl-sci↗

arXiv2000

High-resolution Compton Scattering as a Probe of Fermiology and Electron Correlation Effects

Compton scattering is one of the few spectroscopies which directly probes the ground state momentum density in materials. Recent progress in synchrotron light sources has brought a renewed interest in the technique as a tool for investigating fermiology related issues on the one hand, and as a unique window on hitherto inaccessible correlation effects in the electron gas on the other. We provide an overview of some of our recent work on a variety of metals and disordered alloys, including Li, $\rm Li_{1-x}Mg_x$, Be, Cu, $\rm Ni_{75}Cu_{25}$, $\rm Ni_{75}Co_{25}$, Al and Al-Li.

cond-mat.mtrl-sci↗

arXiv1999

A Fermi Surface study of Ba$_{1-x}$K$_{x}$BiO$_{3}$

We present all electron computations of the 3D Fermi surfaces (FS's) in Ba$_{1-x}$K$_{x}$BiO$_{3}$ for a number of different compositions based on the selfconsistent Korringa-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) approach for incorporating the effects of Ba/K substitution. By assuming a simple cubic structure throughout the composition range, the evolution of the nesting and other features of the FS of the underlying pristine phase is correlated with the onset of various structural transitions with K doping. A parameterized scheme for obtaining an accurate 3D map of the FS in Ba$_{1-x}$K$_{x}$BiO$_{3}$ for an arbitrary doping level is developed. We remark on the puzzling differences between the phase diagrams of Ba$_{1-x}$K$_{x}$BiO$_{3}$ and BaPb$_{x}$Bi$_{1-x}$O$_{3}$ by comparing aspects of their electronic structures and those of the end compounds BaBiO$_{3}$, KBiO$_3$ and BaPbO$_3$. Our theoretically predicted FS's in the cubic phase are relevant for analyzing high-resolution Compton scattering and positron-annihilation experiments sensitive to the electron momentum density, and are thus amenable to substantial experimental verification.

cond-mat.mtrl-sci↗

arXiv1999

Importance of matrix elements in the ARPES spectra of BISCO

We have carried out extensive first-principles angle-resolved photointensity (ARPES) simulations in Bi2212 wherein the photoemission process is modelled realistically by taking into account the full crystal wavefunctions of the initial and final states in the presence of the surface. The spectral weight of the ARPES feature associated with the CuO_2 plane bands is found to undergo large and systematic variations with $k_\parallel$ as well as the energy and polarization of the incident photons. These theoretical predictions are in good accord with the corresponding measurements, indicating that the remarkable observed changes in the spectral weights in Bi2212 are essentially a matrix element effect and that the importance of matrix elements should be kept in mind in analyzing the ARPES spectra in the high-Tc's.

cond-mat.supr-con↗