Thermoelectricity in transition metal compounds: The role of spin disorder

Gorai, Prashun; Toberer, Eric S.; Stevanović, Vladan

doi:10.1039/C6CP06943F

Title: Thermoelectricity in transition metal compounds: The role of spin disorder

Journal Article · Tue Nov 01 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C6CP06943F· OSTI ID:1334588

Gorai, Prashun ^[1]; Toberer, Eric S. ^[1]; Stevanović, Vladan ^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States)

Here, at room temperature and above, most magnetic materials adopt a spin-disordered (paramagnetic) state whose electronic properties can differ significantly from their low-temperature, spin-ordered counterparts. Yet computational searches for new functional materials usually assume some type of magnetic order. In the present work, we demonstrate a methodology to incorporate spin disorder in computational searches and predict the electronic properties of the paramagnetic phase. We implement this method in a high-throughput framework to assess the potential for thermoelectric performance of 1350 transition-metal sulfides and find that all magnetic systems we identify as promising in the spin-ordered ground state cease to be promising in the paramagnetic phase due to disorder-induced deterioration of the charge carrier transport properties. We also identify promising non-magnetic candidates that do not suffer from these spin disorder effects. In addition to identifying promising materials, our results offer insights into the apparent scarcity of magnetic systems among known thermoelectrics and highlight the importance of including spin disorder in computational searches.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); NREL Laboratory Directed Research and Development (LDRD)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1334588

Report Number(s):: NREL/JA-5K00-67504; PPCPFQ

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 46; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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References (49)

Electronic structure of CrN: A comparison between different exchange correlation potentials Botana, A. S.; Tran, F.; Pardo, V. Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235118	journal	June 2012
Large-scale molecular dynamics simulation of magnetic properties of amorphous iron under pressure Ma, Pui-Wai; Liu, W. C.; Woo, C. H. Journal of Applied Physics, Vol. 101, Issue 7 https://doi.org/10.1063/1.2715753	journal	April 2007
Spin-cluster expansion: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy Drautz, R.; Fähnle, M. Physical Review B, Vol. 69, Issue 10 https://doi.org/10.1103/PhysRevB.69.104404	journal	March 2004
Elasticity and constitution of the Earth's interior Birch, Francis Journal of Geophysical Research, Vol. 57, Issue 2 https://doi.org/10.1029/JZ057i002p00227	journal	June 1952
First-principles calculation of the order-disorder transition in chalcopyrite semiconductors Wei, Su-Huai; Ferreira, L. G.; Zunger, Alex Physical Review B, Vol. 45, Issue 5 https://doi.org/10.1103/PhysRevB.45.2533	journal	February 1992
The Thermoelectric Figure of Merit and its Relation to Thermoelectric Generators† Chasmar, R. P.; Stratton, R. Journal of Electronics and Control, Vol. 7, Issue 1 https://doi.org/10.1080/00207215908937186	journal	July 1959
Conducting states caused by a surface electric dipole in CrN(001) very thin films Botana, Antía S.; Pardo, Víctor; Baldomir, Daniel Physical Review B, Vol. 87, Issue 7 https://doi.org/10.1103/PhysRevB.87.075114	journal	February 2013
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Magnetotransport in single-crystal half-Heusler compounds Ahilan, K.; Bennett, M. C.; Aronson, M. C. Physical Review B, Vol. 69, Issue 24 https://doi.org/10.1103/PhysRevB.69.245116	journal	June 2004
Strongly Correlated Materials: Insights From Dynamical Mean-Field Theory Kotliar, Gabriel; Vollhardt, Dieter Physics Today, Vol. 57, Issue 3 https://doi.org/10.1063/1.1712502	journal	March 2004
Synthesis, structure, magnetism, and high temperature thermoelectric properties of Ge doped Yb14MnSb11 Rauscher, Japheth F.; Cox, Catherine A.; Yi, Tanghong Dalton Trans., Vol. 39, Issue 4 https://doi.org/10.1039/B920250A	journal	January 2010
Carbon dissolution and diffusion in ferrite and austenite from first principles Jiang, D. E.; Carter, Emily A. Physical Review B, Vol. 67, Issue 21 https://doi.org/10.1103/PhysRevB.67.214103	journal	June 2003
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN Alling, B.; Marten, T.; Abrikosov, I. A. Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.184430	journal	November 2010
Structural and electronic transport properties of polycrystalline p-type CoSb3 Anno, H.; Hatada, K.; Shimizu, H. Journal of Applied Physics, Vol. 83, Issue 10 https://doi.org/10.1063/1.367350	journal	May 1998
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Operating temperature of photovoltaic modules: A survey of pertinent correlations Skoplaki, E.; Palyvos, J. A. Renewable Energy, Vol. 34, Issue 1 https://doi.org/10.1016/j.renene.2008.04.009	journal	January 2009
Unusual Sb-Sb bonding in high temperature thermoelectric materials Xu, Jianxiao; Kleinke, Holger Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.20950	journal	October 2008
Molecular-dynamics approach to itinerant magnetism with complex magnetic structures Kakehashi, Y.; Akbar, S.; Kimura, N. Physical Review B, Vol. 57, Issue 14 https://doi.org/10.1103/PhysRevB.57.8354	journal	April 1998
Recent progress in simulations of the paramagnetic state of magnetic materials Abrikosov, I. A.; Ponomareva, A. V.; Steneteg, P. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 2 https://doi.org/10.1016/j.cossms.2015.07.003	journal	April 2016
A first-principles theory of ferromagnetic phase transitions in metals Gyorffy, B. L.; Pindor, A. J.; Staunton, J. Journal of Physics F: Metal Physics, Vol. 15, Issue 6 https://doi.org/10.1088/0305-4608/15/6/018	journal	June 1985
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Competition between magnetic and structural transitions in CrN Filippetti, A.; Pickett, W. E.; Klein, B. M. Physical Review B, Vol. 59, Issue 10 https://doi.org/10.1103/PhysRevB.59.7043	journal	March 1999
Evidence of a single nonmagnetic ${Co}^{3 +}$ state in the ${Na}_{1} {CoO}_{2}$ cobaltate Lang, G.; Bobroff, J.; Alloul, H. Physical Review B, Vol. 72, Issue 9 https://doi.org/10.1103/PhysRevB.72.094404	journal	September 2005
Efficient stochastic generation of special quasirandom structures van de Walle, A.; Tiwary, P.; de Jong, M. Calphad, Vol. 42 https://doi.org/10.1016/j.calphad.2013.06.006	journal	September 2013
Comparison of thermodynamic properties of cubic Cr1−xAlxN and Ti1−xAlxN from first-principles calculations Alling, B.; Marten, T.; Abrikosov, I. A. Journal of Applied Physics, Vol. 102, Issue 4 https://doi.org/10.1063/1.2773625	journal	August 2007
Epitaxial suppression of the metal-insulator transition in CrN Zhang, X. Y.; Chawla, J. S.; Deng, R. P. Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.073101	journal	August 2011
Computational Exploration of the Binary A ₁ B ₁ Chemical Space for Thermoelectric Performance Gorai, Prashun; Parilla, Philip; Toberer, Eric S. Chemistry of Materials, Vol. 27, Issue 18 https://doi.org/10.1021/acs.chemmater.5b01179	journal	September 2015
Material descriptors for predicting thermoelectric performance Yan, Jun; Gorai, Prashun; Ortiz, Brenden Energy & Environmental Science, Vol. 8, Issue 3 https://doi.org/10.1039/C4EE03157A	journal	January 2015
Band gap in epitaxial NaCl-structure CrN(001) layers Gall, D.; Shin, C. -S.; Haasch, R. T. Journal of Applied Physics, Vol. 91, Issue 9 https://doi.org/10.1063/1.1466528	journal	May 2002
$Ab Initio$ Spin Dynamics in Magnets Antropov, V. P.; Katsnelson, M. I.; van Schilfgaarde, M. Physical Review Letters, Vol. 75, Issue 4 https://doi.org/10.1103/PhysRevLett.75.729	journal	July 1995
Effect of rare earth filling on unfilled skutterudite compound Tanaka, Kenya; Sekihara, Yuko; Kawahito, Yusuke Journal of Magnetism and Magnetic Materials, Vol. 310, Issue 2 https://doi.org/10.1016/j.jmmm.2006.10.544	journal	March 2007
Unconventional charge gap formation in FeSi Schlesinger, Z.; Fisk, Z.; Zhang, Hai-Tao Physical Review Letters, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRevLett.71.1748	journal	September 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First-principles study of binary bcc alloys using special quasirandom structures Jiang, Chao; Wolverton, C.; Sofo, Jorge Physical Review B, Vol. 69, Issue 21 https://doi.org/10.1103/PhysRevB.69.214202	journal	June 2004
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
The alloy theoretic automated toolkit: A user guide van de Walle, A.; Asta, M.; Ceder, G. Calphad, Vol. 26, Issue 4 https://doi.org/10.1016/S0364-5916(02)80006-2	journal	December 2002
Structural and magnetic phase transitions in MnTe–MnSe solid solutions Ingle, Kapil E.; Efrem D'Sa, J. B. C.; Das, A. Journal of Magnetism and Magnetic Materials, Vol. 347 https://doi.org/10.1016/j.jmmm.2013.07.052	journal	December 2013
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.002	journal	June 2012
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
First-Principles Combinatorial Design of Transition Temperatures in Multicomponent Systems: The Case of Mn in GaAs Franceschetti, A.; Dudiy, S. V.; Barabash, S. V. Physical Review Letters, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevLett.97.047202	journal	July 2006
Numerical study of two-dimensional flux-line lattice structures in the London approximation Daemen, L. L.; Gubernatis, J. E. Physical Review B, Vol. 45, Issue 1 https://doi.org/10.1103/PhysRevB.45.314	journal	January 1992
TE Design Lab: A virtual laboratory for thermoelectric material design Gorai, Prashun; Gao, Duanfeng; Ortiz, Brenden Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.11.006	journal	February 2016
On the Curie points and high temperature susceptibilities of Heisenberg model ferromagnetics Rushbrooke, G. S.; Wood, P. J. Molecular Physics, Vol. 1, Issue 3 https://doi.org/10.1080/00268975800100321	journal	July 1958
Ordering tendencies in octahedral MgO-ZnO alloys Sanati, Mahdi; Hart, Gus L. W.; Zunger, Alex Physical Review B, Vol. 68, Issue 15 https://doi.org/10.1103/PhysRevB.68.155210	journal	October 2003
Spin-wave method for the total energy of paramagnetic state Ruban, A. V.; Razumovskiy, V. I. Physical Review B, Vol. 85, Issue 17 https://doi.org/10.1103/PhysRevB.85.174407	journal	May 2012
Investigation of real materials with strong electronic correlations by the LDA+DMFT method Anisimov, V. I.; Lukoyanov, A. V. Acta Crystallographica Section C Structural Chemistry, Vol. 70, Issue 2 https://doi.org/10.1107/S2053229613032312	journal	January 2014
Spin dynamics in magnets: Equation of motion and finite temperature effects Antropov, V. P.; Katsnelson, M. I.; Harmon, B. N. Physical Review B, Vol. 54, Issue 2 https://doi.org/10.1103/PhysRevB.54.1019	journal	July 1996

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