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M. Oura

Publications and source records attributed to M. Oura.

18 recordsLinked to original sources

The nexus between negative charge-transfer and reduced on-site Coulomb energy in a correlated topological metal CoTe$_2$

The layered $3d$ transition metal dichalcogenide (TMD) CoTe$_2$ is a topological Dirac Type-II metal. However, the Co $3d$-bands in CoTe$_2$ do not exhibit the expected correlation-induced band narrowing seen in CoO. We address this conundrum by studying the electronic structure of CoTe$_2$ using hard x-ray photoemission spectroscopy (HAXPES), x-ray absorption spectroscopy (XAS) and Resonant-PES. We quantify the on-site Coulomb energy $U_{dd}$ via single-particle partial density of states and the two-hole correlation satellite using valence band Resonant-PES), and obtain $U_{dd}$ = 3.0 eV for CoTe$_2$. Charge-transfer (CT) cluster model simulations of the measured core-level Co $2p$ PES and $L$-edge XAS spectra of CoTe\textsubscript{2} and CoO validate their contrasting electronic parameters:$U_{dd}$ and CT energy $\Delta$ are (3.0 eV, -2.0 eV) for CoTe\textsubscript{2}, and (5.0 eV, 4.0 eV) for CoO, respectively. The $d$-$p$ hybridization strength $T_{eg}$ for CoTe$_2$$<$CoO, and indicates that the reduced $U_{dd}$ in CoTe\textsubscript{2} is not due to $T_{eg}$. The increase in $d^n$-count$\sim$1 by CT from ligand to Co site in CoTe$_2$ is due to a negative-$\Delta$ and reduced $U_{dd}$. Yet, only because $U_{dd}$$>$$\big|\Delta\big|$, CoTe$_{2}$ becomes a topological metal with $p$$\rightarrow$$p$ type lowest energy excitations. The study reveals the nexus between negative-$\Delta$ and reduced $U_{dd}$ required for setting up the electronic structure framework for achieving topological behavior via band inversion in the correlated metal CoTe$_2$.

cond-mat.str-el

Role of on-site Coulomb energy and negative-charge transfer in a Dirac semi-metal NiTe$_2$

Angle-resolved photoemission spectroscopy (ARPES) combined with band structure calculations have shown that the layered transition metal dichalcogenide(TMD) NiTe$_2$ is a type-II Dirac semimetal. However, conflicting conclusions were reported regarding the role of electron correlations in NiTe$_2$. We study core-levels and valence band electronic structure of single crystal NiTe$_2$ using soft and hard x-ray photoemission spectroscopy(SXPES, HAXPES), X-ray absorption spectroscopy(XAS) and Ni $2p-3d$ Resonant-PES to quantify electronic parameters in NiTe$_2$. The Ni $3d$ on-site Coulomb energy ($U_{dd}$) is quantified from measurements of the Ni $3d$ single particle density of states(DOS) and the two-hole correlation satellite. The Ni $2p$ core level and $L$-edge XAS spectra are analyzed by charge-transfer (CT) cluster model calculations using the experimental $U_{dd}$, and it shows that NiTe$_2$ exhibits a negative CT energy $\Delta$. A comparative analysis of NiO $L$-edge XAS confirms its well-known strongly correlated CT insulator character, with a larger $U_{dd}$ and positive $\Delta$. The $d$-$p$ hybridization strength $T_{eg}$ for NiTe$_2$$<$NiO, and shows that $T_{eg}$ is not responsible for reducing $U_{dd}$ in NiTe\textsubscript{2} compared to NiO. The negative-$\Delta$ and a reduced $U_{dd}$ leads to the increase in $d^n$ count on the Ni site in NiTe$_{2}$ by nearly one electron. However, importantly, since $U_{dd}$$>$$|\Delta|$, a finite repulsive $U_{dd}$ results in pushing $d$-states away from Fermi level and this is required to make NiTe$_{2}$ a moderately correlated Dirac semi-metal with band inversion in the $p$-$p$ type lowest energy excitations.

cond-mat.str-el

Hybridized and Localized 4f Electronic States of Nd-based Intermetallic Compounds in Cubic Symmetry Probed by High-Energy Photoemission

We have performed soft and hard X-ray photoemission spectroscopies on NdTi2Al20 and NdBe13 which show antiferromagnetic ordering at low temperatures. The Nd 3d core-level photoemission and Nd 3d-4f valence-band resonant photoemission spectra show finite 4f4 initial-state components in addition to the 4f3 configurations attributed to the c-f hybridization effects in NdTi2Al20, while the 4f3 initial-state components with localized character are dominant in NdBe13. These results imply the emergence of overscreening channel due to the two-channel Kondo effect in NdTi2Al20 through the the strong c-f hybridization effect.

cond-mat.str-el

Centralizer Algebras of Two Permutation Groups of Order 1344

There are two permutation groups that they share the same character table of order 1344. We take up natural representations on 8 and 14 letters respectively. The purpose of this paper is to examine the semi-simple structure of centralizing algebras in the tensor representation.

math.GM

Oxygen on-site Coulomb energy in Pr$_{1.3-x}$La$_{0.7}$Ce$_x$CuO$_{4}$ and Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ and its relation with Heisenberg exchange

We study the electronic structure of electron-doped Pr$_{1.3-x}$La$_{0.7}$Ce$_{x}$CuO$_{4}$ (PLCCO ; $T_{c}$ = 27 K, x = 0.1) and hole-doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi2212 ; $T_{c}$ = 90 K) cuprate superconductors using x-ray absorption spectroscopy (XAS) and resonant photoemission spectroscopy (Res-PES). From Res-PES across the O K-edge and Cu L-edge, we identify the O 2p and Cu 3d partial density of states (PDOS) and their correlation satellites which originate in two-hole Auger final states. Using the Cini-Sawatzky method, analysis of the experimental O 2p PDOS shows an oxygen on-site Coulomb energy for PLCCO to be $U_{p}$ = 3.3$\pm$0.5 eV and for Bi2212, $U_{p}$ = 5.6$\pm$0.5 eV, while the copper on-site Coulomb correlation energy, $U_{d}$ = 6.5$\pm$0.5 eV for Bi2212. The expression for the Heisenberg exchange interaction $J$ in terms of the electronic parameters $U_{d}$, $U_{p}$, charge-transfer energy $\Delta$ and Cu-O hopping $t_{pd}$ obtained from a simple Cu$_2$O cluster model is used to carry out an optimization analysis consistent with $J$ known from scattering experiments. The analysis also provides the effective one band on-site Coulomb correlation energy $\tilde{U}$ and the effective hopping $\tilde{t}$. PLCCO and Bi2212 are shown to exhibit very similar values of $\tilde{U}$/$\tilde{t}$ $\sim$9-10, confirming the strongly correlated nature of the singlet ground state in the effective one-band model for both the materials.

cond-mat.str-el

Direct observation of heterogeneous valence state in Yb-based quasicrystalline approximants

We study the electronic structure of Tsai-type cluster-based quasicrystalline approximants, Au$_{64}$Ge$_{22}$Yb$_{14}$ (AGY-I), Au$_{63.5}$Ge$_{20.5}$Yb$_{16}$ (AGY-II), and Zn$_{85.4}$Yb$_{14.6}$ (Zn-Yb), by means of photoemission spectroscopy. In the valence band hard x-ray photoemission spectra of AGY-II and Zn-Yb, we separately observe a fully occupied Yb 4$f$ state and a valence fluctuation derived Kondo resonance peak, reflecting two inequivalent Yb sites, a single Yb atom in the cluster center and its surrounding Yb icosahedron, respectively. The fully occupied 4$f$ signal is absent in AGY-I containing no Yb atom in the cluster center. The results provide direct evidence for a heterogeneous valence state in AGY-II and Zn-Yb.

cond-mat.str-el

Evidence for weakly correlated oxygen holes in the highest-T$_{c}$ cuprate superconductor HgBa$_2$Ca$_2$Cu$_3$O$_{8+δ}$

We study the electronic structure of HgBa$_2$Ca$_2$Cu$_3$O$_{8+δ}$ (Hg1223 ; T$_{c}$ = 134 K) using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). Resonant valence band PES across the O K-edge and Cu L-edge identify correlation satellites originating in O 2p and Cu 3d two-hole final states, respectively. Analyses using the experimental O 2p and Cu 3d partial density of states show quantitatively different on-site Coulomb energy for the Cu-site (U$_{dd}$ = 6.5$\pm$0.5 eV) and O-site (U$_{pp}$ = 1.0$\pm$0.5 eV). Cu$_{2}$O$_{7}$-cluster calculations with non-local screening explain the Cu 2p core level PES and Cu L-edge XAS spectra, confirm the U$_{dd}$ and U$_{pp}$ values, and provide evidence for the Zhang-Rice singlet state in Hg1223. In contrast to other hole-doped cuprates and 3d-transition metal oxides, the present results indicate weakly correlated oxygen holes in Hg1223.

cond-mat.str-el

Temperature-Dependence of Magnetically-Active Charge Excitations in Magnetite across the Verwey Transition

We have studied the electronic structure of bulk single crystals and epitaxial films of magnetite Fe$_3$O$_4$. Fe $2p$ core-level spectra show clear differences between hard x-ray (HAX-) and soft x-ray (SX-) photoemission spectroscopy (PES), indicative of surface effects. The bulk-sensitive spectra exhibit temperature ($T$)-dependent charge excitations across the Verwey transition at $T_V$=122 K, which is missing in the surface-sensitive spectra. An extended impurity Anderson model full-multiplet analysis reveals roles of the three distinct Fe-species (A-Fe$^{3+}$, B-Fe$^{2+}$, B-Fe$^{3+}$) below $T_V$ for the Fe $2p$ spectra, and its $T-$dependent evolution. The Fe $2p$ HAXPES spectra show a clear magnetic circular dichroism (MCD) in the metallic phase of magnetized 100-nm-thick films. The model calculations also reproduce the MCD and identify the magnetically distinct sites associated with the charge excitations. Valence band HAXPES shows finite density of states at $E_F$ for the polaronic metal with remnant order above $T_V$, and a clear gap formation below $T_V$. The results indicate that the Verwey transition is driven by changes in the strongly correlated and magnetically active B-Fe$^{2+}$ and B-Fe$^{3+}$ electronic states, consistent with resistivity and bulk-sensitive optical spectra.

cond-mat.str-el

Photoemission Evidence for Valence Fluctuations and Kondo Resonance in YbAl2

We use hard x-ray photoemission spectroscopy (HAXPES) to investigate the electronic structure of YbAl2, for which the Yb valence has not been consistently reported to date. The bulk sensitivity and the analytical simplicity provided by the Yb 3d core-level HAXPES allow a reliable determination of the mean valence of Yb ions. For YbAl2, it is evaluated to be +2.20, which remains nearly unchanged below 300 K. The Kondo resonance peak with an extremely high Kondo temperature (above 2000 K) is clearly identified in the valence-band spectra. The results indicate that a coherent Kondo state can be robust even in a nearly divalent system.

cond-mat.str-el

Three-dimensional bulk band dispersion in polar BiTeI with giant Rashba-type spin splitting

In layered polar semiconductor BiTeI, giant Rashba-type spin-split band dispersions show up due to the crystal structure asymmetry and the strong spin-orbit interaction. Here we investigate the 3-dimensional (3D) bulk band structures of BiTeI using the bulk-sensitive $hν$-dependent soft x-ray angle resolved photoemission spectroscopy (SX-ARPES). The obtained band structure is shown to be well reproducible by the first-principles calculations, with huge spin splittings of ${\sim}300$ meV at the conduction-band-minimum and valence-band-maximum located in the $k_z=π/c$ plane. It provides the first direct experimental evidence of the 3D Rashba-type spin splitting in a bulk compound.

cond-mat.mtrl-sci

Orbital characters of three-dimensional Fermi surfaces in Eu2-xSrxNiO4 as probed by soft-x-ray angle-resolved photoemission spectroscopy

The three-dimensional Fermi surface structure of hole-doped metallic layered nickelate Eu2-xSrxNiO4 (x=1.1), an important counterpart to the isostructural superconducting cuprate La2-xSrxCuO4, is investigated by energy-dependent soft-x-ray angle-resolved photoemission spectroscopy. In addition to a large cylindrical hole Fermi surface analogous to the cuprates, we observe a Gamma-centered 3z2-r2-derived small electron pocket. This finding demonstrates that in the layered nickelate the 3z2-r2 band resides close to the x2-y2 one in energy. The resultant multi-band feature with varying orbital character as revealed may strongly work against the emergence of the high-temperature superconductivity.

cond-mat.str-el

Kondo Resonance in PrTi2Al20: Photoemission spectroscopy and single-impurity Anderson model

The Kondo resonance at the Fermi level is well-established for the electronic structure of Ce (f1 electron) and Yb (f1 hole) based systems. In this work, we report complementary experimental and theoretical studies on the Kondo resonance in Pr-based f2 system, PrTi2Al20. Using Pr 3d-4f resonant photoemission spectroscopy and single impurity Anderson model (SIAM) calculations including the full multiplets of Pr ions, we show that an f2 system can also give rise to a Kondo resonance at the Fermi level. The Kondo resonance peak is experimentally observed through a final-state-multiplet dependent resonance and is reproduced with properly tuned hybridization strength in SIAM calculations.

cond-mat.str-el

Electronic structure of an antiferromagnetic metal: CaCrO3

We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal with dominant Cr 3d character is observed in the valence band spectrum. The Cr 3d single particle density of states are spread over 2 eV, with the photoemission spectral weight distributed in two peaks centered at ~ 1.2 eV and 0.2 eV below EF, suggestive of the coherent and incoherent states resulting from strong electron-electron correlations. Resonant PES across the Cr 2p - 3d threshold identifies a 'two-hole' correlation satellite and yields an on-site Coulomb energy U ~4.8 eV. The metallic DOS at EF is also reflected through the presence of a well-screened feature at low binding energy side of the Cr 2p core-level spectrum. X-ray absorption spectroscopy (XAS) at Cr L3,2 and O K edges exhibit small temperature dependent changes that point towards a small change in Cr-O hybridization. The multiplet splitting in Cr 2p core level spectrum as well as the spectral shape of the Cr XAS can be reproduced using cluster model calculations which favour a negative value for charge transfer energy between the Cr 3d and O 2p states. The overall results indicate that CaCrO3 is a strongly hybridized antiferromagnetic metal, lying in the regime intermediate to Mott-Hubbard and charge-transfer systems.

cond-mat.str-el

Nanoscale Dichotomy of Ti 3d Carriers Mediating the Ferromagnetism in Co:TiO2 Anatase Thin Films

We study the surface and bulk electronic structure of the room-temperature ferromagnet Co:TiO2 anatase films using soft and hard x-ray photoemission spectroscopy with probe sensitivities of ~1 nm and ~10 nm, respectively. We obtain direct evidence of metallic Ti$^{3+}$ states in the bulk, which get suppressed to give a surface semiconductor, thus indicating a surface-bulk dichotomy. X-ray absorption and high-sensitivity resonant photoemission spectroscopy reveal Ti$^{3+}$ electrons at the Fermi level (E$_F$) and high-spin Co$^{2+}$ electrons occurring away from E$_F$. The results show the importance of the charge neutrality condition: Co$^{2+}$ + V$_{O}$$^{2-}$ + 2Ti$^{4+}$ $\leftrightarrow$ Co$^{2+}$ + 2Ti$^{3+}$ (V$_O$ is oxygen vacancy), which gives rise to the elusive Ti 3d carriers mediating ferromagnetism via the Co 3d-O 2p-Ti 3d exchange interaction pathway of the occupied orbitals.

cond-mat.mtrl-sci

Evidence for a correlated insulator to antiferromagnetic metal transition in CrN

We investigate the electronic structure of Chromium Nitride (CrN) across the first-order magneto-structural transition at T_N ~ 286 K. Resonant photoemission spectroscopy shows a gap in the 3d partial density of states at the Fermi level and an On-site Coulomb energy U ~ 4.5 eV, indicating strong electron-electron correlations. Bulk-sensitive high resolution (6 meV) laser photoemission reveals a clear Fermi edge indicating an antiferromagnetic metal below T_N. Hard x-ray Cr 2p core-level spectra show T-dependent changes across T_N which originate from screening due to coherent states as substantiated by cluster model calculations using the experimentally observed U. The electrical resistivity confirms an insulator above T_N (E_g ~ 70 meV) which becomes a disordered metal below T_N. The results indicate CrN transforms from a correlated insulator to an antiferromagnetic metal, coupled to the magneto-structural transition.

cond-mat.str-el

Out-of-plane nesting driven spin spiral in ultrathin Fe/Cu(001) films

Epitaxial ultrathin Fe films on fcc Cu(001) exhibit a spin spiral (SS), in contrast to the ferromagnetism of bulk bcc Fe. We study the in-plane and out-of-plane Fermi surfaces (FSs) of the SS in 8 monolayer Fe/Cu(001) films using energy dependent soft x-ray momentum-resolved photoemission spectroscopy. We show that the SS originates in nested regions confined to out-of-plane FSs, which are drastically modified compared to in-plane FSs. From precise reciprocal space maps in successive zones, we obtain the associated real space compressive strain of 1.5+-0.5% along c-axis. An autocorrelation analysis quantifies the incommensurate ordering vector q=(2pi/a)(0,0,~0.86), favoring a SS and consistent with magneto-optic Kerr effect experiments. The results reveal the importance of in-plane and out-of-plane FS mapping for ultrathin films.

cond-mat.mtrl-sci

Modular Forms of weight 8 for $Γ_g(1,2)$

We complete the program indicated by the Ansatz of D'Hoker and Phong in genus ~4 by proving the uniqueness of the restriction to Jacobians of the weight 8 Siegel cusp forms satisfying the Anstaz. We prove $\dim [Γ_4(1,2),8]_0=2$ and $\dim [Γ_4(1,2),8]=7$. In each genus, we classify the linear relations among the self-dual lattices of rank {16}. We extend the program to genus ~5 by constructing the unique linear combination of theta series that satisfies the Ansatz.

math.NT

Recoil Effect of Photoelectrons in the Fermi-Edge of Simple Metals

High energy resolution photoelectron spectroscopy of conduction electrons in the vicinity of the Fermi-edge in Al and Au at the excitation energy of 880 and 7940 eV was carried out using synchrotron radiation. For the excitation energy of 7940 eV, the observed Fermi energy of Al shows a remarkable shift to higher binding energy as compared with that of Au, with accompanying broadening. This is due to the recoil effect of the emitted photoelectrons. The observed spectra are well reproduced by a simple model of Bloch electrons based on the isotropic Debye model.

cond-mat.other