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Title: Phonons, magnons, and lattice thermal transport in antiferromagnetic semiconductor MnTe

Abstract

The antiferromagnetic semiconductor MnTe has recently attracted attention for spintronics and high-performance thermoelectric applications. However, little is known about its vibrational and thermal transport properties and how these might relate to the electronic and magnetic structure, particularly as related to 3d Mn orbital correlations. Here, we calculate a physically justified Coulomb correlation parameter within the DFT+U framework. We couple this framework with the Heisenberg Hamiltonian and first-principles Boltzmann transport to understand the magnetic, vibrational, and phonon thermal transport properties of MnTe. We also perform inelastic neutron and nuclear inelastic x-ray scattering measurements of the total and partial phonon density of states, respectively. Very good agreement is obtained with the measured and calculated phonon density of states, and with available measurements for the band gap, local magnetic moments, Néel temperature, magnon dispersion, thermal conductivity, and phonon dispersion. Here, this study demonstrates that the vibrational and magnetic degrees of freedom are not strongly coupled in MnTe, and provides a more comprehensive picture of this technologically promising material.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [2];  [3]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  2. Univ. of Bordeaux, Gradignan (France)
  3. Chinese Academy of Sciences (CAS), Beijing (China). Beijing National Lab. for Condensed Matter Physics, Inst. of Physics
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1494889
Alternate Identifier(s):
OSTI ID: 1494227
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 2; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; antiferromagnetic semiconductor; magnetism; thermal transport

Citation Formats

Mu, Sai, Hermann, Raphael P., Gorsse, Stephane, Zhao, Huaizhou, Manley, Michael E., Fishman, Randy Scott, and Lindsay, Lucas R. Phonons, magnons, and lattice thermal transport in antiferromagnetic semiconductor MnTe. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.025403.
Mu, Sai, Hermann, Raphael P., Gorsse, Stephane, Zhao, Huaizhou, Manley, Michael E., Fishman, Randy Scott, & Lindsay, Lucas R. Phonons, magnons, and lattice thermal transport in antiferromagnetic semiconductor MnTe. United States. doi:10.1103/PhysRevMaterials.3.025403.
Mu, Sai, Hermann, Raphael P., Gorsse, Stephane, Zhao, Huaizhou, Manley, Michael E., Fishman, Randy Scott, and Lindsay, Lucas R. Mon . "Phonons, magnons, and lattice thermal transport in antiferromagnetic semiconductor MnTe". United States. doi:10.1103/PhysRevMaterials.3.025403. https://www.osti.gov/servlets/purl/1494889.
@article{osti_1494889,
title = {Phonons, magnons, and lattice thermal transport in antiferromagnetic semiconductor MnTe},
author = {Mu, Sai and Hermann, Raphael P. and Gorsse, Stephane and Zhao, Huaizhou and Manley, Michael E. and Fishman, Randy Scott and Lindsay, Lucas R.},
abstractNote = {The antiferromagnetic semiconductor MnTe has recently attracted attention for spintronics and high-performance thermoelectric applications. However, little is known about its vibrational and thermal transport properties and how these might relate to the electronic and magnetic structure, particularly as related to 3d Mn orbital correlations. Here, we calculate a physically justified Coulomb correlation parameter within the DFT+U framework. We couple this framework with the Heisenberg Hamiltonian and first-principles Boltzmann transport to understand the magnetic, vibrational, and phonon thermal transport properties of MnTe. We also perform inelastic neutron and nuclear inelastic x-ray scattering measurements of the total and partial phonon density of states, respectively. Very good agreement is obtained with the measured and calculated phonon density of states, and with available measurements for the band gap, local magnetic moments, Néel temperature, magnon dispersion, thermal conductivity, and phonon dispersion. Here, this study demonstrates that the vibrational and magnetic degrees of freedom are not strongly coupled in MnTe, and provides a more comprehensive picture of this technologically promising material.},
doi = {10.1103/PhysRevMaterials.3.025403},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 2,
volume = 3,
place = {United States},
year = {2019},
month = {2}
}

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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

Enhanced thermoelectric performance of MnTe via Cu doping with optimized carrier concentration
journal, June 2016


ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Spin-wave measurements on hexagonal MnTe of NiAs -type structure by inelastic neutron scattering
journal, March 2006


Ab initio thermal transport in compound semiconductors
journal, April 2013


Projector augmented-wave method
journal, December 1994


Computer Model of Metallic Spin-Glasses
journal, February 1977


Ultrasonic relaxation at the Néel temperature and nuclear acoustic resonance in MnTe
journal, May 1967


Antiferromagnetic spintronics
journal, February 2018


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


Energy Band Structure and Electronic Properties of NiAs Type Compounds. II. Antiferromagnetic Manganese Telluride
journal, March 1981

  • Sandratskii, L. M.; Egorov, R. F.; Berdyshev, A. A.
  • physica status solidi (b), Vol. 104, Issue 1
  • DOI: 10.1002/pssb.2221040111

Crossroads electronic structure of MnS, MnSe, and MnTe
journal, June 2004

  • Youn, S. J.; Min, B. I.; Freeman, A. J.
  • physica status solidi (b), Vol. 241, Issue 7
  • DOI: 10.1002/pssb.200304538

Multiple-stable anisotropic magnetoresistance memory in antiferromagnetic MnTe
journal, June 2016

  • Kriegner, D.; Výborný, K.; Olejník, K.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11623

Rhombohedral to Cubic Conversion of GeTe via MnTe Alloying Leads to Ultralow Thermal Conductivity, Electronic Band Convergence, and High Thermoelectric Performance
journal, February 2018

  • Zheng, Zheng; Su, Xianli; Deng, Rigui
  • Journal of the American Chemical Society, Vol. 140, Issue 7
  • DOI: 10.1021/jacs.7b13611

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Magnetically Induced Phonon Anisotropy in ZnCr 2 O 4 from First Principles
journal, May 2006


Thermal Generation of Spin Current in an Antiferromagnet
journal, December 2015


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


Structural and Magnetic Properties of MnTe Phases from Ab Initio Calculations
journal, December 2012

  • Krause, Martin; Bechstedt, Friedhelm
  • Journal of Superconductivity and Novel Magnetism, Vol. 26, Issue 5
  • DOI: 10.1007/s10948-012-2071-6

Intrinsically Minimal Thermal Conductivity in Cubic IVVI2 Semiconductors
journal, July 2008


Thermoelectric study of crossroads material MnTe via sulfur doping
journal, March 2014

  • Xie, Wenjie; Populoh, Sascha; Gałązka, Krzysztof
  • Journal of Applied Physics, Vol. 115, Issue 10
  • DOI: 10.1063/1.4868584

Magnetic anisotropy in antiferromagnetic hexagonal MnTe
journal, December 2017


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

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


The Mn-Te (manganese-tellurium) system
journal, December 1998


Milli-electronvolt monochromatization of hard X-rays with a sapphire backscattering monochromator
journal, July 2011

  • Sergueev, I.; Wille, H. -C.; Hermann, R. P.
  • Journal of Synchrotron Radiation, Vol. 18, Issue 5
  • DOI: 10.1107/S090904951102485X

An interpretation of the magnetic properties of the perovskite-type mixed crystals La1−xSrxCoO3−λ
journal, August 1958


Temperature and pressure dependence of the optical absorption in hexagonal MnTe
journal, May 2000


Superexchange interaction and symmetry properties of electron orbitals
journal, July 1959


Growth and characterisation of MnTe crystals
journal, March 2001


Antiferromagnetic spintronics
journal, March 2016

  • Jungwirth, T.; Marti, X.; Wadley, P.
  • Nature Nanotechnology, Vol. 11, Issue 3
  • DOI: 10.1038/nnano.2016.18

First Principles Peierls-Boltzmann Phonon Thermal Transport: A Topical Review
journal, April 2016


Exchange-biasing topological charges by antiferromagnetism
journal, July 2018


Zur Theorie der elektrischen und thermischen Leitfähigkeit von Metallen
journal, January 1930


Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005