Electronic Fermi Surface Research Articles

Antiphase Fermi-surface modulations accompanying displacement excitation in a parent compound of iron-based superconductors

We investigate the transient electronic structure of BaFe2As2, a parent compound of iron-based superconductors, by time- and angle-resolved photoemission spectroscopy. In order to probe the entire Brillouin zone, we utilize extreme ultraviolet photons and observe photoemission intensity oscillation with the frequency of the A1g phonon which is antiphase between the zone-centered hole Fermi surfaces (FSs) and zone-cornered electron FSs. We attribute the antiphase behavior to the warping in one of the zone-centered hole FSs accompanying the displacement of the pnictogen height, and find that this displacement is the same direction as that induced by substitution of P for As, where superconductivity is induced by a structural modification without carrier doping in this system.

Interplay between spin-orbit interaction and stripe-type charge-orbital order of IrTe2

We have studied the electronic structure of the stripe-type charge-orbital ordered phase of IrTe2 by means of angle-resolved photoemission spectroscopy. An electron pocket at the Brillouin zone boundary and hole Fermi surfaces around its center are clearly observed in agreement with the band structure calculation for the stripe-type charge-orbital ordered phase. The present study indicates that the hole and electron Fermi surfaces can survive due to the strong Te 5p spin-orbit coupling even under the charge-orbital order. The participant of the Te 5p orbitals to the conduction band provides an interesting interplay between the charge-orbital order and the spin-orbit interaction in IrTe2.

A maximally particle-hole asymmetric spectrum emanating from a semi-Dirac point

Tight binding models have proven an effective means of revealing Dirac (massless) dispersion, flat bands (infinite mass), and intermediate cases such as the semi-Dirac (sD) dispersion. This approach is extended to a three band model that yields, with chosen parameters in a two-band limit, a closed line with maximally asymmetric particle-hole dispersion: infinite mass holes, zero mass particles. The model retains the sD points for a general set of parameters. Adjacent to this limiting case, hole Fermi surfaces are tiny and needle-like. A pair of large electron Fermi surfaces at low doping merge and collapse at half filling to a flat (zero energy) closed contour with infinite mass along the contour and enclosing no carriers on either side, while the hole Fermi surface has shrunk to a point at zero energy, also containing no carriers. The tight binding model is used to study several characteristics of the dispersion and density of states. The model inspired generalization of sD dispersion to a general ± form, for which analysis reveals that both n and m must be odd to provide a diabolical point with topological character. Evolution of the Hofstadter spectrum of this three band system with interband coupling strength is presented and discussed.

Quasi-continuous transition from a Fermi liquid to a spin liquid in \u03ba-(ET)2Cu2(CN)3

The Mott metal-insulator transition—a manifestation of Coulomb interactions among electrons—is known as a discontinuous transition. Recent theoretical studies, however, suggest that the transition is continuous if the Mott insulator carries a spin liquid with a spinon Fermi surface. Here, we demonstrate the case of a quasi-continuous Mott transition from a Fermi liquid to a spin liquid in an organic triangular-lattice system κ-(ET)2Cu2(CN)3. Transport experiments performed under fine pressure tuning have found that as the Mott transition is approached, the Fermi liquid coherence temperature continuously falls to the scale of kelvins, with a divergent quasi-particle decay rate on the metal side, and the charge gap continuously closes on the insulator side. A Clausius-Clapeyron analysis provides thermodynamic evidence for the extremely weak first-order nature of the transition. These results provide additional support for the existence of a spinon Fermi surface, which becomes an electron Fermi surface when charges are delocalized.

Strain-induced modulations of electronic structure and electron-phonon coupling in dense H3S.

A ∼200 K superconducting phase in dense hydrogen sulfide is an important milestone for the development of novel superconductors with high critical temperature. Here, we systematically studied the effect of uniaxial strain on the electronic and superconducting properties in dense H3S using density functional calculations. Our theoretical results show that inducing strain is an effective tool to control the electronic Fermi surface topology, logarithmic average frequency, and electron-phonon coupling parameter of dense H3S. Thus, uniaxial strain induces sensitive and considerable changes in superconducting critical temperature, which stem from the energy-level shifts and softening lattice vibrations.

Weakly-Correlated Nature of Ferromagnetism in Nonsymmorphic CrO2 Revealed by Bulk-Sensitive Soft-X-Ray ARPES

Chromium dioxide CrO$_2$ belongs to a class of materials called ferromagnetic half-metals, whose peculiar aspect is to act as a metal in one spin orientation and as semiconductor or insulator in the opposite one. Despite numerous experimental and theoretical studies motivated by technologically important applications of this material in spintronics, its fundamental properties such as momentum resolved electron dispersions and Fermi surface have so far remained experimentally inaccessible due to metastability of its surface that instantly reduces to amorphous Cr$_2$O$_3$. In this work, we demonstrate that direct access to the native electronic structure of CrO$_2$ can be achieved with soft-X-ray angle-resolved photoemission spectroscopy whose large probing depth penetrates through the Cr$_2$O$_3$ layer. For the first time the electronic dispersions and Fermi surface of CrO$_2$ are measured, which are fundamental prerequisites to solve the long debate on the nature of electronic correlations in this material. Since density functional theory augmented by a relatively weak local Coulomb repulsion gives an exhaustive description of our spectroscopic data, we rule out strong-coupling theories of CrO$_2$. Crucial for the correct interpretation of our experimental data in terms of the valence band dispersions is the understanding of a non-trivial spectral response of CrO$_2$ caused by interference effects in the photoemission process originating from the non-symmorphic space group of the rutile crystal structure of CrO$_2$.

Plasmon Modulation Spectroscopy of Noble Metals to Reveal the Distribution of the Fermi Surface Electrons in the Conduction Band

To directly access the dynamics of electron distribution near the Fermi-surface after plasmon excitation, pump-probe spectroscopy was performed by pumping plasmons on noble-metal films and probing the interband transition. Spectral change in the interband transitions is sensitive to the electron distribution near the Fermi-surface, because it involves the d valence-band to the conduction band transitions and should reflect the k-space distribution dynamics of electrons. For the continuous-wave pump and probe experiment, the plasmon modulation spectra are found to differ from both the current modulation and temperature difference spectra, possibly reflecting signatures of the plasmon wave function. For the femtosecond-pulse pump and probe experiment, the transient spectra agree well with the known spectra upon the excitation of the respective electrons resulting from plasmon relaxation, probably because the lifetime of plasmons is shorter than the pulse duration.

Evidence for topological type-II Weyl semimetal WTe2

Recently, a type-II Weyl fermion was theoretically predicted to appear at the contact of electron and hole Fermi surface pockets. A distinguishing feature of the surfaces of type-II Weyl semimetals is the existence of topological surface states, so-called Fermi arcs. Although WTe2 was the first material suggested as a type-II Weyl semimetal, the direct observation of its tilting Weyl cone and Fermi arc has not yet been successful. Here, we show strong evidence that WTe2 is a type-II Weyl semimetal by observing two unique transport properties simultaneously in one WTe2 nanoribbon. The negative magnetoresistance induced by a chiral anomaly is quite anisotropic in WTe2 nanoribbons, which is present in b-axis ribbon, but is absent in a-axis ribbon. An extra-quantum oscillation, arising from a Weyl orbit formed by the Fermi arc and bulk Landau levels, displays a two dimensional feature and decays as the thickness increases in WTe2 nanoribbon.

Electronic structure of Cr2AlC as observed by angle-resolved photoemission spectroscopy

We investigate the electronic band structure and Fermi surfaces (FSs) of $\mathrm{C}{\mathrm{r}}_{2}\mathrm{AlC}$ single crystals with angle-resolved photoemission spectroscopy. We evidence hole bands centered around the $M$ points and electron bands centered around the $\mathrm{\ensuremath{\Gamma}}$ point in reciprocal space. Electron and hole bands exhibit an open, tubular structure along the $c$ axis, confirming the quasi-two-dimensional character of this highly anisotropic, nanolamellar compound. Dependence of the photoionization cross sections on beam light polarization and orientation allows us to assess the orbital character of each observed band locally. Despite some differences, density functional theory calculations show a good agreement with experiment.

Electronic structure of monolayer 1T′-MoTe2 grown by molecular beam epitaxy

Monolayer transition metal dichalcogenides (TMDCs) in the 1T′ structural phase have drawn a great deal of attention due to the prediction of quantum spin Hall insulator states. The band inversion and the concomitant changes in the band topology induced by the structural distortion from 1T to 1T′ phases are well established. However, the bandgap opening due to the strong spin-orbit coupling (SOC) is only verified for 1T′-WTe2 recently and still debated for other TMDCs. Here we report a successful growth of high-quality monolayer 1T′-MoTe2 on a bilayer graphene substrate through molecular beam epitaxy. Using in situ angle-resolved photoemission spectroscopy (ARPES), we have investigated the low-energy electronic structure and Fermi surface topology. The SOC-induced breaking of the band degeneracy points between the valence and conduction bands is clearly observed by ARPES. However, the strength of SOC is found to be insufficient to open a bandgap, which makes monolayer 1T′-MoTe2 on bilayer graphene a semimetal.

Electronic Properties and Fermi Surface for New Layered High-Temperature Superconductors CaAFe4As4 (A = K, Rb, and Cs): FLAPW-GGA Calculations

Recently, new FeAs-based high-temperature superconductors CaAFe4As4 (A = K, Rb, and Cs) with a layered tetragonal crystal structure were synthesized (T C ∼ 30 K). In this letter, we report for the first time the band structures, Fermi surface topology, total and partial densities of electronic states, and interatomic interactions for CaAFe4As4 as estimated by means of the first-principle FLAPW-GGA calculations. The obtained data for CaAFe4As4 phases are analyzed in comparison with each other and with other related FeAs systems. The interatomic bonding picture can be represented as a highly anisotropic mixture of metallic, covalent, and ionic contributions, which are realized inside Fe4As4-layered blocks and between these blocks and Ca, A atomic sheets. The Fermi surfaces of these systems have a multisheet character and are compiled of a large number of cylinders at the edges and in the central part of the Brillouin zone. It is established that the high-temperature superconductivity in CaAFe4As4 compounds as in other related systems correlates well with such structure parameters as bond angles and anion height.

Doping dependence of charge order in electron-doped cuprate superconductors

In the recent studies of the unconventional physics in cuprate superconductors, one of the central issues is the interplay between charge order and superconductivity. Here the mechanism of the charge-order formation in the electron-doped cuprate superconductors is investigated based on the t-J model. The experimentally observed momentum dependence of the electron quasiparticle scattering rate is qualitatively reproduced, where the scattering rate is highly anisotropic in momentum space, and is intriguingly related to the charge-order gap. Although the scattering strength appears to be weakest at the hot spots, the scattering in the antinodal region is stronger than that in the nodal region, which leads to the original electron Fermi surface is broken up into the Fermi pockets and their coexistence with the Fermi arcs located around the nodal region. In particular, this electron Fermi surface instability drives the charge-order correlation, with the charge-order wave vector that matches well with the wave vector connecting the hot spots, as the charge-order correlation in the hole-doped counterparts. However, in a striking contrast to the hole-doped case, the charge-order wave vector in the electron-doped side increases in magnitude with the electron doping. The theory also shows the existence of a quantitative link between the single-electron fermiology and the collective response of the electron density.

Anisotropic large magnetoresistance in TaTe4 single crystals

Strong anisotropic magnetotransport is reported in high-quality TaTe4 single crystals synthesized by flux methods. Large positive magnetoresistance (MR) and field-induced metal-semiconductor-like transition are observed at low temperatures with B perpendicular to c axis. The MR value reaches 3200% in 9 T at 2 K with B parallel to a axis, contrast to 79% for B along c axis. Angle dependent magnetoresistance with B rotated within ab plane displays eightfold symmetry and pronounced Shubnikov-de Haas (SdH) oscillations at low temperatures. The analysis of angle dependent resistivity, Hall effect and observed SdH oscillations suggest the high mobile electron and anisotropic Fermi surface responsible for the large anisotropic MR in TaTe4.

Vacancies, disorder-induced smearing of the electronic structure, and its implications for the superconductivity of anti-perovskite MgC0.93Ni2.85

The anti-perovskite superconductor MgC0.93Ni2.85 was studied using high-resolution x-ray Compton scattering combined with electronic structure calculations. Compton scattering measurements were used to determine experimentally a Fermi surface that showed good agreement with that of our supercell calculations, establishing the presence of the predicted hole and electron Fermi surface sheets. Our calculations indicate that the Fermi surface is smeared by the disorder due to the presence of vacancies on the C and Ni sites, but does not drastically change shape. The 20% reduction in the Fermi level density-of-states would lead to a significant (~70%) suppression of the superconducting Tc for pair-forming electron-phonon coupling. However, we ascribe the observed much smaller Tc reduction at our composition (compared to the stoichiometric compound) to the suppression of pair-breaking spin fluctuations.

Electronic and mechanical properties, phase stability, and formation energies of point defects of niobium boronitride Nb2BN

The electronic structure, Fermi surface, Sommerfeld and Pauli paramagnetic susceptibility coefficients, cohesive energies, phase and point defect formation energies, elastic constants, bulk, shear, and Young moduli, Poisson ratios, and Vickers microhardness of niobium boronitride Nb2BN are determined by the ab initio FLAPW-GGA full-potential method. The obtained values are discussed in comparison with similar data for Mo2BC and other related binary carbides, nitrides, and borides of transition metals, and with available experimental data.

Emergent electronic structure of CaFe2As2

CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behaviour under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity, magnetism, etc. Here, we investigate the electronic structure of CaFe2As2 forming in different structures employing density functional theory. The results indicate that the stability of the cT phase under pressure arises from the enhancement in hybridization induced effects and shift of the energy bands towards lower energies. The Fermi surface centered around Γ point gradually vanishes with the increase in pressure. Consequently, the nesting between the hole and electron Fermi surfaces associated to the spin density wave state disappears indicating a pathway to achieve the proximity to quantum fluctuations. The magnetic moment at the Fe sites diminishes in the cT phase consistent with the magnetic susceptibility results. Notably, the hybridization of Ca 4s states (Ca-layer may be treated as a charge reservoir layer akin to those in cuprate superconductors) is significantly enhanced in the cT phase revealing its relevance in its interesting electronic properties.

MoTe2: An uncompensated semimetal with extremely large magnetoresistance

Transition-metal dichalcogenides (WTe$_2$ and MoTe$_2$) have drawn much attention, recently, because of the nonsaturating extremely large magnetoresistance (XMR) observed in these compounds in addition to the predictions of likely type-II Weyl semimetals. Contrary to the topological insulators or Dirac semimetals where XMR is linearly dependent on the field, in WTe$_2$ and MoTe$_2$ the XMR is nonlinearly dependent on the field, suggesting an entirely different mechanism. Electron-hole compensation has been proposed as a mechanism of this nonsaturating XMR in WTe$_2$, while it is yet to be clear in the case of MoTe$_2$ which has an identical crystal structure of WTe$_2$ at low temperatures. In this paper, we report low-energy electronic structure and Fermi surface topology of MoTe$_2$ using angle-resolved photoemission spectrometry (ARPES) technique and first-principle calculations, and compare them with that of WTe$_2$ to understand the mechanism of XMR. Our measurements demonstrate that MoTe$_2$ is an uncompensated semimetal, contrary to WTe$_2$ in which compensated electron-hole pockets have been identified, ruling out the applicability of charge compensation theory for the nonsaturating XMR in MoTe$_2$. In this context, we also discuss the applicability of the existing other conjectures on the XMR of these compounds.

Erratum: Strongly three-dimensional electronic structure and Fermi surfaces of SrFe2(As0.65P0.35)2 : Comparison with BaFe2(As1−xPx)2 [Phys. Rev. B 89 , 184513 (2014)

Received 14 May 2017DOI:https://doi.org/10.1103/PhysRevB.95.179901©2017 American Physical SocietyPhysics Subject Headings (PhySH)Physical SystemsPnictidesCondensed Matter, Materials & Applied Physics

Electronic investigation on topological surface states of Bi0.9Sb0.1

Topological surface states of Bi0.9Sb0.1 single crystal were reinvestigated by using the angle-resolved photoemission measurements. We identify the surface band topology near the point with two separate electron Fermi surfaces. It provides an indisputable picture of two topological surface bands between the and points, excluding the possible existence of a hypothetic trivial surface band proposed previously. We also examine the detailed nature of topological surface bands and estimate the Fermi velocity . The surface band near the point displays a characteristic warping structure originating from the rhombohedral symmetry, and the turns out to be highly anisotropic in both the hexagon-shaped electron and teardrop-shaped hole Fermi surface. Our investigation clarifies the topological surface states on Bi0.9Sb0.1, which is essential for the topological spintronics applications.

Orbital selective neutron spin resonance in underdoped superconducting NaFe0.985Co0.015As

We use neutron scattering to study the electron-doped superconducting NaFe$_{0.985}$Co$_{0.015}$As ($T_c=14$ K), which has co-existing static antiferromagnetic (AF) order ($T_N=31$ K) and exhibits two neutron spin resonances ($E_{r1}\approx 3.5$ meV and $E_{r2}\approx 6$ meV) at the in-plane AF ordering wave vector ${\bf Q}_{\rm AF}={\bf Q}_{1}=(1,0)$ in reciprocal space. In the twinned state below the tetragonal-to-orthorhombic structural transition $T_s$, both resonance modes appear at ${\bf Q}_{1}$ but cannot be distinguished from ${\bf Q}_{2}=(0,1)$. By detwinning the single crystal with uniaxial pressure along the orthorhombic $b$-axis, we find that both resonances appear only at ${\bf Q}_{1}$ with vanishing intensity at ${\bf Q}_{2}$. Since electronic bands of the orbital $d_{xz}$ and $d_{yz}$ characters split below $T_s$ with the $d_{xz}$ band sinking $\sim10$ meV below the Fermi surface, our results indicate that the neutron spin resonances in NaFe$_{0.985}$Co$_{0.015}$As arise mostly from quasi-particle excitations between the hole and electron Fermi surfaces with the $d_{yz}$ orbital character.