Electronic Structure of Monolayer FeSe on Si(001) from First Principles

The huge increase in the superconducting transition temperature of FeSe induced by an interface to SrTiO3 remains unexplained to date. However, there are numerous indications of the critical importance of specific features of the FeSe band topology in the vicinity of the Fermi surface. Here, we explore how the electronic structure of FeSe changes when located on another lattice matched substrate, namely a Si(001) surface, by first-principles calculations based on the density functional theory. We study non-magnetic (NM) and checkerboard anti-ferromagnetic (AFM) magnetic orders in FeSe and determine which interface arrangement is preferred. Our calculations reveal interesting effects of Si proximity on the FeSe band structure. Bands corresponding to hole pockets at the Γ point in NM FeSe are generally pushed down below the Fermi level, except for one band responsible for a small remaining hole pocket. Bands forming electron pockets centered at the M point of the Brillouin zone become less dispersive, and one of them is strongly hybridized with Si. We explain these changes by a redistribution of electrons between different Fe 3d orbitals rather than charge transfer to/from Si, and we also notice an associated loss of degeneracy between dxz and dyz orbitals.

Fermi Surface Structure and Isotropic Stability of Fulde-Ferrell-Larkin-Ovchinnikov Phase in Layered Organic Superconductor β″-(BEDT-TTF)2SF5CH2CF2SO3

The Fermi surface structure of a layered organic superconductor β″-(BEDT-TTF)2SF5CH2CF2SO3 was determined by angular-dependent magnetoresistance oscillations measurements and band-structure calculations. This salt was found to have two small pockets with the same area: a deformed square hole pocket and an elliptic electron pocket. Characteristic corrugations in the field dependence of the interlayer resistance in the superconducting phase were observed at any in-plane field directions. The features were ascribed to the commensurability (CM) effect between the Josephson vortex lattice and the periodic nodal structure of the superconducting gap in the Fulde–Ferrell–Larkin–Ovchinnikov (FFLO) phase. The CM effect was observed in a similar field region for various in-plane field directions, in spite of the anisotropic nature of the Fermi surface. The results clearly showed that the FFLO phase stability is insensitive to the in-plane field directions.

Electronic Origin of Tc in Bulk and Monolayer FeSe

FeSe is classed as a Hund’s metal, with a multiplicity of d bands near the Fermi level. Correlations in Hund’s metals mostly originate from the exchange parameter J, which can drive a strong orbital selectivity in the correlations. The Fe-chalcogens are the most strongly correlated of the Fe-based superconductors, with dxy the most correlated orbital. Yet little is understood whether and how such correlations directly affect the superconducting instability in Hund’s systems. By applying a recently developed ab initio theory, we show explicitly the connections between correlations in dxy and the superconducting critical temperature Tc. Starting from the ab initio results as a reference, we consider various kinds of excursions in parameter space around the reference to determine what controls Tc. We show small excursions in J can cause colossal changes in Tc. Additionally we consider changes in hopping by varying the Fe-Se bond length in bulk, in the free standing monolayer M-FeSe, and M-FeSe on a SrTiO3 substrate (M-FeSe/STO). The twin conditions of proximity of the dxy state to the Fermi energy, and the strength of J emerge as the primary criteria for incoherent spectral response and enhanced single- and two-particle scattering that in turn controls Tc. Using c-RPA, we show further that FeSe in monolayer form (M-FeSe) provides a natural mechanism to enhance J. We explain why M-FeSe/STO has a high Tc, whereas M-FeSe in isolation should not. Our study opens a paradigm for a unified understanding what controls Tc in bulk, layers, and interfaces of Hund’s metals by hole pocket and electron screening cloud engineering.

Electronic structures and topological properties in nickelates Lnn + 1NinO2n + 2

After the significant discovery of the hole-doped nickelate compound Nd0.8Sr0.2NiO2, an analysis of the electronic structure, orbital components, Fermi surfaces and band topology could be helpful to understand the mechanism of its superconductivity. Based on the first-principles calculations, we find that Ni $3d_{x^2-y^2}$ states contribute the largest Fermi surface. $Ln~5d_{3z^2-r^2}$ states form an electron pocket at Γ, while 5dxy states form a relatively bigger electron pocket at A. These Fermi surfaces and symmetry characteristics can be reproduced by our two-band model, which consists of two elementary band representations: B1g@1a ⊕ A1g@1b. We find that there is a band inversion near A, giving rise to a pair of Dirac points along M–A below the Fermi level upon including spin-orbit coupling. Furthermore, we have performed the DFT+Gutzwiller calculations to treat the strong correlation effect of Ni 3d orbitals. In particular, the bandwidth of $3d_{x^2-y^2}$ has been renormalized largely. After the renormalization of the correlated bands, the Ni 3dxy states and the Dirac points become very close to the Fermi level. Thus, a hole pocket at A could be introduced by hole doping, which may be related to the observed sign change of Hall coefficient. By introducing an additional Ni 3dxy orbital, the hole-pocket band and the band inversion can be captured in our modified model. Besides, the nontrivial band topology in the ferromagnetic two-layer compound La3Ni2O6 is discussed and the band inversion is associated with Ni $3d_{x^2-y^2}$ and La 5dxy orbitals.

Role of Exchange-Correlation Functional in Bulk Bismuth

Presence of Bismuth (Bi) leads to topologically nontrivial band structure in many materials, especially in topological insulators. Traditionally Bi is known to be a semimetal but, quite surprisingly, in a recent experiment bulk Bi has been found to be a superconductor below 0.53 mK at ambient pressure. In order to have a closer look at the electronic properties of bulk Bi in the wake of this unexpected experimental evidence of superconducting phase, we have performed density-functional-theory (DFT) based first principle calculations using plane-wave basis set and with suitable ionic pseudopotentials. We have computed the band structure, density of states and Fermi surfaces for two different type of exchange-correlation (XC) functionals, namely Perdew-Zunger (PZ) and Perdew-Burke-Ernzerhof (PBE) type. Each of these XC functional has been considered without and with spin orbit (SO) interaction. After carefully examining the energy-convergence with respect to plane wave basis set and k-points in each case, the band structure has been calculated along the path Γ-L-T-Γ. Without SO coupling, electron pocket is found near ‘L’ and exactly at ‘Г’ and hole pocket is at ‘T’ for PZ type XC functional, while in the case of PBE-type electron pocket is found exactly at ‘L’ but the hole pocket to be near to ‘T’. With SO coupling, in PZ-type, electron pocket remains at same position, but hole pocket appears only at ‘Г’ point. Finally, when SO coupling is taken into account along with PBE-type XC functional electrons and holes are found at ‘L’ and at ‘T’ respectively. Furthermore, in this case we also observe an increase in the number of holes at ‘T’.

Hole pocket–driven superconductivity and its universal features in the electron-doped cuprates

After three decades of intensive research attention, the emergence of superconductivity in cuprates remains an unsolved puzzle. One major challenge has been to arrive at a satisfactory understanding of the unusual metallic “normal state” from which the superconducting state emerges upon cooling. A second challenge has been to achieve a unified understanding of hole- and electron-doped compounds. Here, we report detailed magnetoresistance measurements for the archetypal electron-doped cuprate Nd2−xCexCuO4+δthat, in combination with previous data, provide crucial links between the normal and superconducting states and between the electron- and hole-doped parts of the phase diagram. The characteristics of the normal state (magnetoresistance, quantum oscillations, and Hall coefficient) and those of the superconducting state (superfluid density and upper critical field) consistently indicate two-band (electron and hole) features and point to hole pocket–driven superconductivity in these nominally electron-doped materials. We show that the approximate Uemura scaling between the superconducting transition temperature and the superfluid density found for hole-doped cuprates also holds for the small hole component of the superfluid density in electron-doped cuprates.

Comparative Study of Electronic and Elastic Properties of Aluminum Gadolinium

We have performed First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) of B2- AlGd (Aluminum compound). The ground state properties along with electronic and elastic properties are studied. The energy ranges are given for bands which are crossing the Fermi level and explained whether the Fermi surface is formed by hole pocket or electron pocket. Bonding properties are analyzed by charge density plot. By B/GH ratio the brittleness of the material is determined.