Angle-resolved photoemission observation of Mn-pnictide hybridization and negligible band structure renormalization in ${\mathrm{BaMn}}_{2}{\mathrm{As}}_{2}$ and ${\mathrm{BaMn}}_{2}{\mathrm{Sb}}_{2}$

Angle-resolved photoemission observation of Mn-pnictide hybridization and negligible band structure renormalization in ${BaMn}_{2} {As}_{2}$ and ${BaMn}_{2} {Sb}_{2}$

W.-L. Zhang, P. Richard, A. van Roekeghem, S.-M. Nie, N. Xu, P. Zhang, H. Miao, S.-F. Wu, J.-X. Yin, B. B. Fu, L.-Y. Kong, T. Qian, Z.-J. Wang, Z. Fang, A. S. Sefat, S. Biermann, and H. Ding

Phys. Rev. B 94, 155155 – Published 31 October 2016

Abstract

We performed an angle-resolved photoemission spectroscopy study of ${BaMn}_{2} {As}_{2}$ and ${BaMn}_{2} {Sb}_{2}$ , which are isostructural to the parent compound ${BaFe}_{2} {As}_{2}$ of the 122 family of ferropnictide superconductors. We show the existence of a strongly $k_{z}$ -dependent band gap with a minimum at the Brillouin zone center, in agreement with their semiconducting properties. Despite the half filling of the electronic $3 d$ shell, we show that the band structure in these materials is almost not renormalized from the Kohn-Sham bands of density functional theory. Our photon-energy-dependent study provides evidence for Mn-pnictide hybridization, which may play a role in tuning the electronic correlations in these compounds.

Received 22 August 2016
Revised 12 October 2016

DOI:https://doi.org/10.1103/PhysRevB.94.155155

Physics Subject Headings (PhySH)

Antiferromagnetism Electronic structure Fermi surface Semiconductors

High-temperature superconductors Strongly correlated systems Unconventional superconductors

Angle-resolved photoemission spectroscopy GGA

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

W.-L. Zhang¹, P. Richard^1,2,3,*, A. van Roekeghem^1,4,5, S.-M. Nie¹, N. Xu^1,6, P. Zhang^1,7, H. Miao^1,8, S.-F. Wu¹, J.-X. Yin¹, B. B. Fu¹, L.-Y. Kong¹, T. Qian^1,3, Z.-J. Wang^1,9, Z. Fang^1,3, A. S. Sefat¹⁰, S. Biermann^4,11,12, and H. Ding^1,2,3,†

¹Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
²School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100190, China
³Collaborative Innovation Center of Quantum Matter, Beijing, China
⁴Centre de Physique Théorique, Ecole Polytechnique, Université Paris-Saclay, 91128 Palaiseau, France
⁵CEA, LITEN, 17 Rue des Martyrs, 38054 Grenoble, France
⁶Paul Scherrer Institut, Swiss Light Source, CH-5232 Villigen PSI, Switzerland
⁷ISSP, University of Tokyo, Kashiwa, Chiba 277-8581, Japan
⁸Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA
⁹Department of Physics, Princeton University, Princeton, NJ 08544, USA
¹⁰Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114, USA
¹¹Collège de France, 11, place Marcelin-Berthelot, 75005 Paris, France
¹²European Theoretical Synchrotron Facility, France

^*p.richard@iphy.ac.cn
^†dingh@iphy.ac.cn

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Vol. 94, Iss. 15 — 15 October 2016

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Figure 1
(a) Core-level spectra of ${BaMn}_{2} {As}_{2}$ (red), ${BaFe}_{2} {As}_{2}$ (green), and ${BaMn}_{2} {Sb}_{2}$ (blue). The inset shows a zoom of the As $3 d$ levels of ${BaMn}_{2} {As}_{2}$ (red), ${BaFe}_{2} {As}_{2}$ (green), and ${BaCo}_{2} {As}_{2}$ (purple). (b) and (c) EDCs of ${BaMn}_{2} {As}_{2}$ measured at 25 K along the $Γ -M$ ( $k_{z} = 0$ ) and Z-A ( $k_{z} = π$ ) high-symmetry lines, respectively. (d) $h ν$ dependence of the normal emission EDCs in ${BaMn}_{2} {As}_{2}$ . (e) $h ν$ dependence of the EDCs in ${BaMn}_{2} {As}_{2}$ along M-A. (f) and (g) Intensity plots of 2D curvature [13] corresponding to the EDCs in (b) and (c), respectively. Nonrenormalized GGA bands are overlapped for comparison.
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Figure 2
(a) ARPES intensity map at $E_{F}$ in the $k_{z} = 0$ plane of ${BaMn}_{2} {As}_{2}$ . (b) and (c) One-dimensional curvature energy contour maps at 300 and 600 meV below $E_{F}$ at $k_{z} = 0$ plane. (d)–(f) Same as (a)–(c) but in the $k_{z} = π$ plane. The energy integration window is 20 meV for all plots. (g)–(i) Density functional calculations in the $k_{z} = 0$ plane at $E_{B} = 20$ meV, $E_{B} = 300$ meV, and $E_{B} = 600$ meV, respectively.
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Figure 3
(a) and (b) ARPES intensity plots along $Γ -M$ recorded in ${BaMn}_{2} {As}_{2}$ at $h ν = 45.0$ and 46.6 eV, respectively. (c) Normal emission EDCs of ${BaMn}_{2} {As}_{2}$ as a function of $h ν$ around the 46.6 eV resonance. (d) Integrated photoemission intensity $I$ (from $E_{B} = 240$ to 260 meV) of the normal emission EDCs with respect to $h ν$ and comparison with the Mn $3 p$ core-level spectrum of ${BaMn}_{2} {As}_{2}$ . (e) Same as (d) but for ${BaMn}_{2} {Sb}_{2}$ . (f)–(h) $h ν$ dependence of the ARPES intensity along $Γ -M$ in ${BaMn}_{2} {As}_{2}$ ( $E_{B} = 20$ meV), ${BaMn}_{2} {Sb}_{2}$ ( $E_{B} = 50$ meV), and ${BaFe}_{2} {As}_{2}$ ( $E_{F}$ ), respectively.
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Figure 4
(a) Normal-emission EDCs at different $Γ$ points $[Γ_{1}$ ( $h ν = 21$ eV), $Γ_{2}$ ( $h ν = 47$ eV), and $Γ_{3}$ ( $h ν = 73$ eV)] of ${BaMn}_{2} {As}_{2}$ . (b) Integrated intensity (20 meV below $E_{F}$ ) of the normal-emission EDCs and the calculated cross section of photoionization for the Mn $3 d$ and As $4 p$ orbitals [31]. (c) and (d) Intensity plots of 2D curvature of cuts recorded in ${BaMn}_{2} {As}_{2}$ along $Γ -M$ at 30 and 300 K, respectively, using the He $α I$ resonance line of a helium discharge lamp. (e)–(n) GGA calculations of ${BaMn}_{2} {As}_{2}$ in the antiferromagnetic state, along high-symmetry lines. Mn1 and Mn2 refer to Mn sites with spin up (majority state) and spin down (minority state), respectively. The size of the markers indicates the orbital projection on the states indicated on the top of each panel. For a better identification of the As $4 p$ character, the size of the markers for those states has been chosen to be 5 times larger than the one for the Mn $3 d$ states.
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Physical Review B

covering condensed matter and materials physics

Angle-resolved photoemission observation of Mn-pnictide hybridization and negligible band structure renormalization in ${BaMn}_{2} {As}_{2}$ and ${BaMn}_{2} {Sb}_{2}$

W.-L. Zhang, P. Richard, A. van Roekeghem, S.-M. Nie, N. Xu, P. Zhang, H. Miao, S.-F. Wu, J.-X. Yin, B. B. Fu, L.-Y. Kong, T. Qian, Z.-J. Wang, Z. Fang, A. S. Sefat, S. Biermann, and H. Ding

Phys. Rev. B 94, 155155 – Published 31 October 2016

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Angle-resolved photoemission observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMn2As2 and BaMn2Sb2

W.-L. Zhang, P. Richard, A. van Roekeghem, S.-M. Nie, N. Xu, P. Zhang, H. Miao, S.-F. Wu, J.-X. Yin, B. B. Fu, L.-Y. Kong, T. Qian, Z.-J. Wang, Z. Fang, A. S. Sefat, S. Biermann, and H. Ding

Phys. Rev. B 94, 155155 – Published 31 October 2016

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Angle-resolved photoemission observation of Mn-pnictide hybridization and negligible band structure renormalization in ${BaMn}_{2} {As}_{2}$ and ${BaMn}_{2} {Sb}_{2}$