arXiv subjects

T. Jarlborg

Publications and source records attributed to T. Jarlborg.

At least 19 recordsLinked to original sources

arXiv2021

Room temperature superconductivity dome at a Fano resonance in superlattices of wires

Recently room temperature superconductivity with Tc=15 degrees Celsius has been discovered in a pressurized complex ternary hydride, CSHx, which is a carbon doped H3S alloy. The nanoscale structure of H3S is a particular realization of the 1993 patent claim of superlattice of quantum wires for room temperature superconductors where the maximum Tc occurs at the top of a superconducting dome. Here we focus on the electronic structure of materials showing nanoscale heterostructures at atomic limit made of a superlattice of quantum wires like hole doped cuprate perovskites, organics, A15 intermetallics and pressurized hydrides. We provide a perspective of the theory of room temperature multigap superconductivity in heterogeneous materials tuned at a Fano Feshbach resonance (called also shape resonance) in the superconducting gaps focusing on H3S where the maximum Tc occurs where the pressure tunes the chemical pressure near a topological Lifshitz transition. Here the superconductivity dome of Tc versus pressure is driven by both electron-phonon coupling and contact exchange interaction. We show that the Tc amplification up to room temperature is driven by the Fano Feshbach resonance between a superconducting gap in the anti-adiabatic regime and other gaps in the adiabatic regime. In these cases the Tc amplification via contact exchange interaction is the missing term in conventional multiband BCS and anisotropic Migdal-Eliashberg theories including only Cooper pairing

cond-mat.supr-con↗

arXiv2018

Calculated effects of disorder on the Mo core levels in purple bronze Li$_2$Mo$_{12}$O$_{34}$

The band structures of ordered and thermally disordered Li$_2$Mo$_{12}$O$_{34}$ are calculated by use of ab-initio DFT-LMTO method with focus on the behavior of the Mo 3d-core levels. It is shown that thermal disorder and zero-point motion lead to substantial core level broadening, and the broadening at room temperature is predicted to be sufficiently larger than at zero degrees to allow for a detection by XPS measurements. However, real purple bronze has 10 percent of Li vacancies and static disorder will attenuate the $T$-dependent broadening. It is argued that core level spectroscopies could be a useful tool for measuring of thermal disorders in many materials, especially for those with minor static disorder. Studies of core levels in magnetic materials will be helpful for an understanding of $T$-dependent spin moments.

cond-mat.mtrl-sci↗

arXiv2016

Electronic structure, doping, order and disorder in cuprate superconductors

The electron-phonon and spin-phonon coupling in typical high-T_C cuprates, like LSCO and HBCO are peaked for just a few q-vectors because of the 2-dimensional Fermi surface shape. The activation of few spin-phonon modes compensates for the low electronic density-of-states, and the superconducting T_C can be high. Thermal disorder of the lattice perturbs the strongly coupled modes already at moderately high temperature. This happens because of incoherent potential fluctuations of the Madelung term and reduced spin-phonon coupling. This effect puts a limit on long-range superconductivity, while fluctuations can persist on a shorter length scale at higher temperatures. BCS-type model calculations are used to show how disorder can reduce the superconducting gap and T_C. Ordering of dopants into stripes has been suggested to improve superconducting properties, mainly through an increased DOS. Such a mechanism seems to be a good way to make T_C more resistant to thermal disorder at low doping.

cond-mat.supr-con↗

arXiv2014

Electronic structure and properties of superconducting materials with simple Fermi surfaces

The electronic structures of the ground state for several different superconducting materials, such as cuprates, conventional 3-dimensional superconductors, doped semiconductors and low-dimensional systems, are quite different and sometimes in contrast to what is supposed to make a superconductor. Properties like the Fermi-surface (FS) topology, density-of-states (DOS), stripes, electron-phonon coupling ($λ_{ep}$) and spin fluctuations ($λ_{sf}$) are analyzed in order to find clues to what might be important for the mechanism of superconductivity. A high DOS at $E_F$ is important for standard estimates of $λ's$, but it is suggested that superconductivity can survive a low DOS if the FS is simple enough. Superconducting fluctuations are plausible from coupling to long wave length modes in underdoped cuprates, where short coherence length is a probable obstacle for long-range superconductivity. Thermal disorder is recognized as a limiting factor for large $T_C$ independently of doping.

cond-mat.supr-con↗

arXiv2014

The role of thermal disorder for magnetism and the $α- γ$ transition in Cerium; Results from density-functional theory

The electronic structures of fcc Ce are calculated for large supercells with varying disorder by use of density-functional theory. Thermal disorder induces fluctuations of the amplitude of the magnetic moments and an increase the average moments in the high-volume phase. The ferro-magnetic solutions move towards lower volume than in calculations for the perfectly ordered lattice. Therefore, disorder contributes via entropy to the stabilization of the $γ$ phase at high $T$, and it is important for an understanding of the $α-γ$ transition. Core level spectroscopy would be a mean to detect disorder through the spread of Madelung shifts and local exchange splittings.

cond-mat.mtrl-sci↗

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

The behavior of f-levels in HCP and BCC rare-earth elements in the ground state and in XPS and BIS spectroscopy from density-functional theory

The electronic structures of rare-earth elements in the HCP structure, and Europium in the BCC structure, are calculated by use of density-functional theory, DFT. Simulation of X-ray photoemission spectroscopy (XPS) and bremsstrahlung isochromatic spectroscopy (BIS) are made within DFT by imposing that f-electrons are excited by a large photon energy, either by removing from the occupied states in XPS, or by adding to the unoccupied f-states in BIS. The results show sizable differences in the apparent position of the f-states compared to the f-band energy of the ground states. This result is fundamentally different from calculations assuming strong on-site correlation since all calculations are based on DFT. Spin-orbit coupling and multiplet splittings are not included. The present simulation accounts for almost half of the difference between the f-level positions in the DFT ground states and the observed f-level positions. The electronic specific heat at low T is compatible with the DFT ground state, where f-electrons often reside at the Fermi level.

cond-mat.mtrl-sci↗

arXiv2014

Temperature-dependent electron-phonon coupling in La$_{2-x}$Sr$_x$CuO$_4$ probed by femtosecond X-ray diffraction

The strength of the electron-phonon coupling parameter and its evolution throughout a solid's phase diagram often determines phenomena such as superconductivity, charge- and spin-density waves. Its experimental determination relies on the ability to distinguish thermally activated phonons from those emitted by conduction band electrons, which can be achieved in an elegant way by ultrafast techniques. Separating the electronic from the out-of-equilibrium lattice subsystems, we probed their re-equilibration by monitoring the transient lattice temperature through femtosecond X-ray diffraction in La$_{2-x}$Sr$_x$CuO$_4$ single crystals with $x$=0.1 and 0.21. The temperature dependence of the electron-phonon coupling is obtained experimentally and shows similar trends to what is expected from the \textit{ab-initio} calculated shape of the electronic density-of-states near the Fermi energy. This study evidences the important role of band effects in the electron-lattice interaction in solids, in particular in superconductors.

cond-mat.supr-con↗

arXiv2013

Theoretical aspects of simple and nested Fermi surfaces for superconductivity in doped semiconductors and high-$T_C$ cuprates

The density-of-states at the Fermi energy, $N(E_F)$, is low in doped superconducting semiconductors and high-$T_C$ cuprates. This contrasts with the common view that superconductivity requires a large electron-boson coupling $λ$ and therefore also a large $N(E_F)$. However, the generic Fermi surfaces (FS) of these systems are relatively simple. Here is presented arguments showing that going from a 3-dimensional multi-band FS to a 2-dimensional and simple FS is energetically favorable to superconductivity. Nesting and few excitations of bosons compensate for a low $N(E_F)$. The typical behavior of the 2-dimensional FS for cuprates, and small 3-dimensional FS pockets in doped semiconductors and diamond, leads to $T_C$ variations as a function of doping in line with what has been observed. Diamond is predicted to attain higher $T_C$ from electron doping than from hole doping, while conditions for superconductivity in Si and Ge are less favorable. A high-$T_C$ material should ideally have few flat and parallel FS sheets with a reasonably large $N(E_F)$.

cond-mat.supr-con↗

arXiv2013

Effects of excess or deficiency of oxygen content on the electronic structure of high-$T_C$ cuprates

Band structure calculations are presented for large supercells of Ba$_2$CuO$_4$ (BCO) with O-vacancies in planar or apic al positions, and of superoxygenated La$_2$CuO$_4$ (LCO) with oxygen interstitials in the La$_2$O$_2$ layers. It is foun d that apical oxygen vacancies in BCO act as electron dopants and makes the electronic structure similar to that of hole doped LCO. Excess oxygen interstitials forming wires in the La$_2$O$_2$ layers of LCO are shown to yield a much larger density-of-states at the Fermi energy than for the stoichiometric compound related with a segmentation of the Fermi surface. Anti-ferromagnetic (AFM) spin fluctuations are strengthened by O-vacancies in BCO as well as by oxygen interstitials in LCO, but are strongly suppressed in O-deficient LCO. Our results indicate the complexity of doping by O-vacancies, and by ordered defects that are a significant factor contr olling the electronic properties of cuprates.

cond-mat.supr-con↗

arXiv2012

Different doping from apical and planar oxygen vacancies in Ba$_{2}$CuO$_{4-δ}$ and La$_{2}$CuO$_{4-δ}$

First principles band-structure calculations for large supercells of Ba$_{2}$CuO$_{4-δ}$ and La$_{2}$CuO$_{4-δ}$ with different distributions and concentrations of oxygen vacancies show that the effective doping on copper sites strongly depends on where the vacancy is located. A vacancy within the Cu layer produces a weak doping effect while a vacancy located at an apical oxygen site acts as a stronger electron dopant on the copper layers and gradually brings the electronic structure close to that of La$_{2-x}$Sr$_x$CuO$_{4}$. These effects are robust and only depend marginally on lattice distortions. Our results show that deoxygenation can reduce the effect of traditional La/Sr or La/Nd substitutions. Our study clearly identifies location of the dopant in the crystal structure as an important factor in doping of the cuprate planes.

cond-mat.supr-con↗

arXiv2012

Luttinger liquid theory of purple bronze $Li_{0.9}Mo_6O_{17}$ in the charge regime

Molybdenum purple bronze Li$_{0.9}$Mo$_{6}$O$_{17}$ is an exceptional material known to exhibit one dimensional (1D) properties for energies down to a few meV. This fact seems to be well established both in experiments and in band structure theory. We use the unusual, very 1-dimensional band dispersion obtained in \emph{ab-initio} DFT-LMTO band calculations as our starting point to study the physics emerging below 300meV. A dispersion perpendicular to the main dispersive direction is obtained and investigated in detail. Based on this, we derive an effective low energy theory within the Tomonaga Luttinger liquid (TLL) framework. We estimate the strength of the possible interactions and from this deduce the values of the TLL parameters for charge modes. Finally we investigate possible instabilities of TLL by deriving renormalization group (RG) equations which allow us to predict the size of potential gaps in the spectrum. While $2k_F$ instabilities strongly suppress each other, the $4k_F$ instabilities cooperate, which paves the way for a possible CDW at the lowest energies. The aim of this work is to understand the experimental findings, in particular the ones which are certainly lying within the 1D regime. We discuss the validity of our 1D approach and further perspectives for the lower energy phases.

cond-mat.str-el↗

arXiv2012

Effects of thermal- and spin- fluctuations on the band structure of purple bronze Li$_2$Mo$_{12}$O$_{34}$

The band structures of ordered and thermally disordered Li$_2$Mo$_{12}$O$_{34}$ are calculated by use of ab-initio DFT-LMTO method. The unusual, very 1-dimensional band dispersion obtained in previous band calculations is confirmed for the ordered structure, and the overall band structure agrees reasonably with existing photoemission data. Dispersion and bandstructure perpendicular to the main dispersive direction is obtained. A temperature dependent band broadening is calculated from configurations with thermal disorder of the atomic positions within the unit cell. This leads a band broadening of the two bands at the Fermi energy which can become comparable to their energy separation. The bands are particularly sensitive to in-plane movements of Mo sites far from the Li-sites, where the density-of-states is highest. The latter fact makes the effect of Li vacancies on the two bands relatively small. Spin-polarized band results for the ordered structure show a surprisingly large exchange enhancement on the high DOS Mo sites. Consequences for spin fluctuations associated with a cell doubling along the conducting direction are discussed.

cond-mat.str-el↗

arXiv2011

Bands, spin fluctuations and traces of Fermi surfaces in angle-resolved photoemission intensities for high-$T_C$ cuprates

The band structures of pure and hole doped La$_2$CuO$_4$ with antiferromagnetic (AFM) spin-fluctuations are calculated and compared to spectral weights of ARPES. It is shown that observations of coexisting Fermi surface (FS) arcs and closed FS pockets are consistent with modulated AFM spin fluctuations of varying wave lengths. Large variations of strong spin fluctuations make the outer part of the FS break diffuse at low doping. This part of the FS is suppressed at high doping when spin fluctuations are weak. The resulting superimposed spectral weight has features both from FS arcs and closed pockets. A connection between results of ARPES, neutron scattering, and band results for the modulated AFM spin wave state, suggests that spin-phonon coupling is an important mechanism for the %pseudogap and other properties of the cuprates.

cond-mat.supr-con↗

arXiv2011

A model of the T-dependent pseudogap and its competition with superconductivity in copp er oxides

Results for pseudogaps are obtained from a band model, where the stability of the gap depends on the amplitudes of vibrational displacements, or magnetic moments, and their coupling to electrons. A one-particle gap is favored by normal thermal excitations of phonons or spin waves. Another gap can be generated by spontaneous waves at lower temperature, if the electronic energy gain overcomes the elastic/magnetic energy needed for increased amplitudes of the oscillations. This state is characterized by charge or spin density waves. The pseudogap has many features in common with the superconducting gap, and the model lends support to the interpretation that the pseudogap is a precursor of, and competes with, superconducting pairing.

cond-mat.supr-con↗

arXiv2011

Renormalization of f-levels away from the Fermi energy in electron excitation spectroscopies: Density functional results of Nd$_{2-x}$Ce$_x$CuO$_4$

Relaxation energies for photoemission, when an occupied electronic state is excited, and for inverse photoemission, when an empty state is filled, are calculated within the density functional theory with application to Nd$_{2-x}$Ce$_x$CuO$_4$. The associated relaxation energies are obtained by computing differences in total energies between the ground state and an excited state in which one hole or electron is added into the system. The relaxation energies of f-electrons are found to be of the order of several eV's, indicating that f-bands will appear substantially away from the Fermi energy ($E_F$) in their spectroscopic images, even if these bands lie near $E_F$. Our analysis explains why it would be difficult to observe f electrons at the $E_F$ even in the absence of strong electronic correlations.

cond-mat.str-el↗

arXiv2009

Mechanisms for the superconducting state from a one-particle derivation of the BCS gap equations

The BCS results for the superconducting gap $Δ$ and $T_C$ are obtained from a one-particle model. Superconductivity appears when the electronic energy gains of the band structure surpass the energy needed for atomic vibrations or magnetic moment oscillations. The vibration/oscillation amplitudes determine the superconducting gap, and the Fermi surface is important for the q-dependence. This permits for complementary interpretations of the parameters for superconductivity and modeling of density-of-state effects. It also makes the superconducting mechanism less exotic.

cond-mat.supr-con↗

arXiv2009

Supercell band calculations and correlation for high-$T_C$ copper oxide superconductors

First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-$T_C$ copper oxides. The methods and a few of the most important results are reviewed. Some additional calculations are presented and the problems with the commonly used approximate versions of DFT for oxides are discussed with a few ideas for corrections. It is concluded that rather modest corrections to the approximate DFT, without particular assumptions about strong correlation, can push the ground state towards anti-ferro magnetic (AFM) order. Spin fluctuations interacting with phonons are crucial for the mechanism of superconductivity in this scenario.

cond-mat.supr-con↗