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

Mu, Sai; Hermann, Raphael P.; Gorsse, Stephane; Zhao, Huaizhou; Manley, Michael E.; Fishman, Randy Scott; Lindsay, Lucas R.

doi:10.1103/PhysRevMaterials.3.025403

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

Journal Article · Mon Feb 11 00:00:00 EST 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.3.025403· OSTI ID:1494889

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^[1]; Gorsse, Stephane ^[2]; Zhao, Huaizhou ^[3];

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Univ. of Bordeaux, Gradignan (France)
Chinese Academy of Sciences (CAS), Beijing (China). Beijing National Lab. for Condensed Matter Physics, Inst. of Physics

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1494889

Alternate ID(s):: OSTI ID: 1494227

Journal Information:: Physical Review Materials, Vol. 3, Issue 2; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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