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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) (SC-22)
OSTI Identifier:
1494889
Alternate Identifier(s):
OSTI ID: 1494227
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
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.
@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},
number = 2,
volume = 3,
place = {United States},
year = {2019},
month = {2}
}

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