Mott transition of MnO under pressure: A comparison of correlated band theories

Deepa Kasinathan, J. Kuneš, K. Koepernik, Cristian V. Diaconu, Richard L. Martin, Ionuţ D. Prodan, Gustavo E. Scuseria, Nicola Spaldin, L. Petit, T. C. Schulthess, and W. E. Pickett
Phys. Rev. B 74, 195110 – Published 15 November 2006

Abstract

The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation+Hubbard U (LDA+U), pseudopotential self-interaction correction (pseudo-SIC), the hybrid functional (combined local exchange plus Hartree-Fock exchange), and the local spin density SIC (SIC-LSD) method. Each method treats correlation among the five Mn 3d orbitals (per spin), including their hybridization with three O 2p orbitals in the valence bands and their changes with pressure. The focus is on comparison of the methods for rocksalt MnO (neglecting the observed transition to the NiAs structure in the 90100GPa range). Each method predicts a first-order volume collapse, but with variation in the predicted volume and critical pressure. Accompanying the volume collapse is a moment collapse, which for all methods is from high-spin to low-spin (5212), not to nonmagnetic as the simplest scenario would have. The specific manner in which the transition occurs varies considerably among the methods: pseudo-SIC and SIC-LSD give insulator-to-metal, while LDA+U gives insulator-to-insulator and the hybrid method gives an insulator-to-semimetal transition. Projected densities of states above and below the transition are presented for each of the methods and used to analyze the character of each transition. In some cases the rhombohedral symmetry of the antiferromagnetically ordered phase clearly influences the character of the transition.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
2 More
  • Received 18 May 2006

DOI:https://doi.org/10.1103/PhysRevB.74.195110

©2006 American Physical Society

Authors & Affiliations

Deepa Kasinathan1, J. Kuneš1,2, K. Koepernik3, Cristian V. Diaconu4, Richard L. Martin4, Ionuţ D. Prodan5, Gustavo E. Scuseria5, Nicola Spaldin6, L. Petit7, T. C. Schulthess7, and W. E. Pickett1

  • 1Department of Physics, University of California Davis, Davis, California 95616, USA
  • 2Institute of Physics, ASCR, Cukrovarnická 10, 162 53 Praha 6, Czech Republic
  • 3IFW Dresden, P.O. Box 270116, D-01171 Dresden, Germany
  • 4Theoretical Division, MSB269, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
  • 5Department of Chemistry, Rice University, Houston, Texas 77005, USA
  • 6Materials Research Laboratory and Materials Department, University of California Santa Barbara, Santa Barbara, California 93106, USA
  • 7Computer Science and Mathematics Division and Center for Nanophase Materials Science, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6493, USA

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 74, Iss. 19 — 15 November 2006

Reuse & Permissions
Access Options
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
×