arXiv subjects

Robert S. Markiewicz

Publications and source records attributed to Robert S. Markiewicz.

29 records · Page 2Linked to original sources

arXiv2020

Correlation in noncollinear antiferromagnetic $α$-Mn

We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interactions between the Mn atoms. While the standard generalized-gradient-approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization and magnetism is found to solve this longstanding problem. We capture well the complexity of the large 58 atoms per unit cell $α$-Mn system for the first time, including its charge and spin patterns and the canting of spins with respect to the average magnetization direction.

cond-mat.mtrl-sci↗

arXiv2019

A first-principles-based study of the thermodynamics of competing low-energy states in correlated materials: Example of cuprates

We demonstrate how first-principles calculations of many competing low-energy states of a correlated material, here a cuprate, can be used to develop a thermodynamic model of Mott and pseudogap transitions in terms of magnetic short-range order. Mott physics is found in this picture to be driven by an unbinding of the antiphase domain walls, while the pseudogap phenomenon represents local moment formation. We provide explanations for nematicity and Fermi arc formation, and find a striking correspondence with many-body perturbation theory predictions.

cond-mat.str-el↗

arXiv2018

Landscape of competing stripe and magnetic phases in cuprates

Realistic modeling of competing phases in complex quantum materials has proven extremely challenging. For example, much of the existing density-functional-theory-based first-principles framework fails in the cuprate superconductors. Various many-body approaches involve generic model Hamiltonians and do not account for the couplings between spin, charge, and lattice. Here, by deploying the recently constructed strongly-constrained-and-appropriately-normed density functional, we show how landscapes of competing stripe and magnetic phases can be addressed on a first-principles basis in YBa2Cu3O6 and YBa2Cu3O7 as archetype cuprate compounds. We invoke no free parameters such as the Hubbard U, which has been the basis of much of the cuprate literature. Lattice degrees of freedom are found to be crucially important in stabilizing the various phases.

cond-mat.supr-con↗

arXiv2018

Antiferromagnetic Ground State of La$_{2}$CuO$_{4}$: A Parameter-free Ab Initio Description

We show how an accurate first-principles treatment of the antiferromagnetic (AFM) ground state of La$_2$CuO$_4$ can be obtained without invoking any free parameters such as the Hubbard $U$. The magnitude and orientation of our theoretically predicted magnetic moment of $0.495 μ_{B}$ on Cu-sites along the (100) direction are in excellent accord with experimental results. The computed values of the band gap (1.00 eV) and the exchange-coupling (-138 meV) match the corresponding experimental values. We identify interesting band splittings below the Fermi energy, including an appreciable Hund's splitting of 1.25 eV. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study opens up a new pathway for first-principles investigations of electronic and atomic structures and phase diagrams of cuprates and other complex materials.

cond-mat.str-el↗

arXiv2017

Excitonic Gap Formation in Pumped Dirac Materials

Recent pump-probe experiments demonstrate the possibility that Dirac materials may be driven into transient excited states describable by two chemical potentials, one for the electrons and one for the holes. Given the Dirac nature of the spectrum, such an inverted population allows the optical tunability of the density of states of the electrons and holes, effectively offering control of the strength of the Coulomb interaction. Here we discuss the feasibility of realizing transient excitonic instabilities in optically-pumped Dirac materials. We demonstrate, theoretically, the reduction of the critical coupling leading to the formation of a transient condensate of electron-hole pairs and identify signatures of this state. Furthermore, we provide guidelines for experiments by both identifying the regimes in which such exotic many-body states are more likely to be observed and estimating the magnitude of the excitonic gap for a few important examples of existing Dirac materials. We find a set of material parameters for which our theory predicts large gaps and high critical temperatures and which could be realized in future Dirac materials. We also comment on transient excitonic instabilities in three-dimensional Dirac and Weyl semimetals. This study provides the first example of a transient collective instability in driven Dirac materials.

cond-mat.mtrl-sci↗

arXiv2014

Nanoscale interplay of strain and doping in a high-temperature superconductor

The highest temperature superconductors are electronically inhomogeneous at the nanoscale, suggesting the existence of a local variable which could be harnessed to enhance the superconducting pairing. Here we report the relationship between local doping and local strain in the cuprate superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$. We use scanning tunneling microscopy to discover that the crucial oxygen dopants are periodically distributed, in correlation with local strain. Our picoscale investigation of the intra-unit-cell positions of all oxygen dopants provides essential structural input for a complete microscopic theory.

cond-mat.str-el↗

arXiv2014

Fermi Surface and Pseudogap Evolution in a Cuprate Superconductor

The unclear relationship between cuprate superconductivity and the pseudogap state remains an impediment to understanding the high transition temperature (Tc) superconducting mechanism. Here we employ magnetic-field-dependent scanning tunneling microscopy to provide phase-sensitive proof that d-wave superconductivity coexists with the pseudogap on the antinodal Fermi surface of an overdoped cuprate. Furthermore, by tracking the hole doping (p) dependence of the quasiparticle interference pattern within a single Bi-based cuprate family, we observe a Fermi surface reconstruction slightly below optimal doping, indicating a zero-field quantum phase transition in notable proximity to the maximum superconducting Tc. Surprisingly, this major reorganization of the system's underlying electronic structure has no effect on the smoothly evolving pseudogap.

cond-mat.supr-con↗

arXiv2014

Nanoscale phase separation in deep underdoped Bi$_{2}$Sr$_{2}$CuO$_{6+δ}$ and Ca$_2$CuO$_2$Cl$_2$

We demonstrate that tunneling spectra in deeply underdoped Bi$_{2}$Sr$_{2}$CuO$_{6+δ}$ (Bi2201) and Ca$_2$CuO$_2$Cl$_2$ (CCOC) provide clear evidence for nanoscale phase separation (NPS), causing the gap to fill with doping rather than close. The phase separation extends over a doping range from half filling to approximately $x\sim 0.09$. Assuming the NPS is in the form of stripes, then the nodal gap -- which we model as a Coulomb gap -- arises from impurity pinning of the charged stripes, ultimately driving a metal-insulator transition.

cond-mat.supr-con↗

arXiv2014

Fermi-surface-free superconductivity in underdoped (Bi,Pb)$_{2}$(Sr,La)$_{2}$CuO$_{6+δ}$ (Bi2201)

We show that hole-doped cuprates can harbor {\it Fermi-surface-free superconductivity} similar to the case of the pnictides. This occurs near the doping at which a new Fermi surface pocket appears in the antinodal region. The change in Fermi surface topology is accompanied by a characteristic rise in spectral weight. Our results support the presence of a trisected superconducting dome, and suggest that superconductivity is responsible for stabilizing the $(π,π)$ magnetic order.

cond-mat.supr-con↗

arXiv2010

Uniaxial "nematic-like" electronic structure and Fermi surface of untwinned CaFe2As2

Obtaining the electronic structure of the newly discovered iron-based superconductors is the key to understanding the mechanism of their high-temperature superconductivity. We used angle-resolved photoemission spectroscopy (ARPES) to make direct measurements of the electronic structure and Fermi surface (FS) of the untwinned uniaxial state of CaFe2As2, the parent compound of iron-based superconductors. We observed unequal dispersions and FS geometries along the orthogonal Fe-Fe bond directions. More importantly, unidirectional straight and flat FS segments are observed near the zone center, which indicates the existence of a unidirectional nematic charge density wave order, strengthening the case for a quantum electronic liquid crystalline "nematic" phase. Further, the doping dependence extrapolates to a possible quantum critical point of the disappearance of this order in the heavily overdoped regime of these materials.

cond-mat.supr-con↗

arXiv2003

Superconductivity in electron-doped cuprates: Gap shape change and symmetry crossover with doping

The Kohn-Luttinger mechanism for superconductivity is investigated in a model for the electron doped cuprates. The symmetry of the order parameter of the superconducting phase is determined as a function of the geometry of the Fermi surface together with the structure of the electron-hole susceptibility. It is found to remain d_{x^2-y^2} wave within a large doping range. The shape of the gap anisotropy evolves with doping, with the maximum gap moving away from (pi ,0), in good agreement with recent experiments. As the shift of the maximum increases, a crossover to d_{xy}-symmetry is found.

cond-mat.str-el↗