skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Tuning the Magnetic Exchange via a Control of Orbital Hybridization in Cr 2 ( Te 1 - x W x ) O 6

Abstract

Here, we report the complex magnetic phase diagram and electronic structure of Cr 2 ( Te 1-xW x) O 6 systems. While compounds with different x values possess the same crystal structure, they display different magnetic structures below and above x c = 0.7 , where both the transition temperature T N and sublattice magnetization (M s) reach a minimum. Unlike many known cases where magnetic interactions are controlled either by injection of charge carriers or by structural distortion induced via chemical doping, in the present case it is achieved by tuning the orbital hybridization between Cr 3d and O 2p orbitals through W 5d states. The result is supported by ab initio electronic structure calculations. Through this concept, we introduce a new approach to tune magnetic and electronic properties via chemical doping.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Revolutionary Materials for Solid State Energy Conversion (RMSSEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1370354
DOE Contract Number:  
SC0001054
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 113; Journal Issue: 7; Related Information: RMSSEC partners with Michigan State University (lead); University of California, Los Angeles; University of Michigan; Northwestern University; Oak Ridge National Laboratory; Ohio State University; Wayne State University; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Zhu, M., Do, D., Dela Cruz, C. R., Dun, Z., Zhou, H. D., Mahanti, S. D., and Ke, X. Tuning the Magnetic Exchange via a Control of Orbital Hybridization in Cr2(Te1-xWx)O6. United States: N. p., 2014. Web. doi:10.1103/PhysRevLett.113.076406.
Zhu, M., Do, D., Dela Cruz, C. R., Dun, Z., Zhou, H. D., Mahanti, S. D., & Ke, X. Tuning the Magnetic Exchange via a Control of Orbital Hybridization in Cr2(Te1-xWx)O6. United States. doi:10.1103/PhysRevLett.113.076406.
Zhu, M., Do, D., Dela Cruz, C. R., Dun, Z., Zhou, H. D., Mahanti, S. D., and Ke, X. Tue . "Tuning the Magnetic Exchange via a Control of Orbital Hybridization in Cr2(Te1-xWx)O6". United States. doi:10.1103/PhysRevLett.113.076406.
@article{osti_1370354,
title = {Tuning the Magnetic Exchange via a Control of Orbital Hybridization in Cr2(Te1-xWx)O6},
author = {Zhu, M. and Do, D. and Dela Cruz, C. R. and Dun, Z. and Zhou, H. D. and Mahanti, S. D. and Ke, X.},
abstractNote = {Here, we report the complex magnetic phase diagram and electronic structure of Cr2 ( Te1-xWx) O6 systems. While compounds with different x values possess the same crystal structure, they display different magnetic structures below and above xc = 0.7 , where both the transition temperature TN and sublattice magnetization (Ms) reach a minimum. Unlike many known cases where magnetic interactions are controlled either by injection of charge carriers or by structural distortion induced via chemical doping, in the present case it is achieved by tuning the orbital hybridization between Cr 3d and O 2p orbitals through W 5d states. The result is supported by ab initio electronic structure calculations. Through this concept, we introduce a new approach to tune magnetic and electronic properties via chemical doping.},
doi = {10.1103/PhysRevLett.113.076406},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 7,
volume = 113,
place = {United States},
year = {2014},
month = {8}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943