Influence of magnetic ordering on the spectral properties of binary transition metal oxides

Subhasish Mandal, Kristjan Haule, Karin M. Rabe, and David Vanderbilt
Phys. Rev. B 100, 245109 – Published 5 December 2019

Abstract

Using the ab initio embedded dynamical mean-field theory (eDMFT) approach, we study the effect of long-range magnetic ordering on the spectral properties in the binary transition metal oxides, and find that the most significant changes appear in the momentum resolved spectral functions, which sharpen into quite well-defined bands in the antiferromagnetic (AFM) phase. The strongest change across the transition is found at the topmost valence-band edge (VBE), which is commonly associated with the Zhang-Rice bound state. This VBE state strengthens in the AFM phase, but only for the minority spin component, which is subject to stronger fluctuations. A similar hybridized VBE state also appears in the DFT single-particle description of the AFM phase, but gets much stronger and acquires a well-defined energy in the eDMFT description.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 19 September 2019

DOI:https://doi.org/10.1103/PhysRevB.100.245109

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Subhasish Mandal, Kristjan Haule, Karin M. Rabe, and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 100, Iss. 24 — 15 December 2019

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×