Electronic Structure and Phase Stability of Yb-filled CoSb3 Skutterudite Thermoelectrics from First Principles

Isaacs, Eric B.; Wolverton, Christopher

doi:10.1021/acs.chemmater.9b01630

Title: Electronic Structure and Phase Stability of Yb-filled CoSb₃ Skutterudite Thermoelectrics from First Principles

Journal Article · Mon Aug 05 00:00:00 EDT 2019 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.9b01630· OSTI ID:1546770

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Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering

Filling the large voids in the crystal structure of the skutterudite CoSb3 with rattler atoms R provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric performance. While the influence of R on the lattice dynamics of skutterudite materials has been wellstudied, the phase stability of R-filled skutterudite materials and the influence of the presence and ordering of R on the electronic structure remain unclear. Here, focusing on the Ybfilled skutterudite YbxCo4Sb12, we employ first-principles methods to compute the phase stability and electronic structure. Yb-filled CoSb3 exhibits (1) a mild tendency for phase separation into Yb-rich and Yb-poor regions and (2) a strong tendency for chemical decomposition into Co-Sb and Yb-Sb binaries (i.e., CoSb3, CoSb2, and YbSb2). We find that, at reasonable synthesis temperatures, configurational entropy stabilizes single-phase solid solutions with limited Yb solubility, in agreement with experiments. Filling CoSb3 with Yb increases the band gap, enhances the carrier effective masses, and generates new low-energy “emergent” conduction band minima, which is distinct from the traditional band convergence picture of aligning the energies of existing band extrema. The explicit presence of R is necessary to achieve the emergent conduction band minima, though the rattler ordering does not strongly influence the electronic structure. The emergent conduction bands are spatially localized in the Yb-rich regions, unlike the delocalized electronic states at the Brillouin zone center that form the unfilled skutterudite band edges.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

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

Grant/Contract Number:: SC0014520; AC02-05CH11231; ACI-1548562

OSTI ID:: 1546770

Alternate ID(s):: OSTI ID: 1776862

Journal Information:: Chemistry of Materials, Vol. 31, Issue 16; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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References (91)

Structure refinement of skutterudite-type cobalt triantimonide, CoSb3 Schmidt, Th.; Kliche, G.; Lutz, H. D. Acta Crystallographica Section C Crystal Structure Communications, Vol. 43, Issue 9 https://doi.org/10.1107/S0108270187090590	journal	September 1987
Bonding in skutterudites: Combined experimental and theoretical characterization of ${CoSb}_{3}$ Lefebvre-Devos, I.; Lassalle, M.; Wallart, X. Physical Review B, Vol. 63, Issue 12 https://doi.org/10.1103/PhysRevB.63.125110	journal	March 2001
Types of Valence Langmuir, I. Science, Vol. 54, Issue 1386 https://doi.org/10.1126/science.54.1386.59	journal	July 1921
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
Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites Tang, Yinglu; Gibbs, Zachary M.; Agapito, Luis A. Nature Materials, Vol. 14, Issue 12 https://doi.org/10.1038/nmat4430	journal	October 2015
A Chemical Understanding of the Band Convergence in Thermoelectric CoSb ₃ Skutterudites: Influence of Electron Population, Local Thermal Expansion, and Bonding Interactions Hanus, Riley; Guo, Xingyu; Tang, Yinglu Chemistry of Materials, Vol. 29, Issue 3 https://doi.org/10.1021/acs.chemmater.6b04506	journal	January 2017
Skutterudites, a most promising group of thermoelectric materials Rogl, G.; Rogl, P. Current Opinion in Green and Sustainable Chemistry, Vol. 4 https://doi.org/10.1016/j.cogsc.2017.02.006	journal	April 2017
High figure of merit in partially filled ytterbium skutterudite materials Nolas, G. S.; Kaeser, M.; Littleton, R. T. Applied Physics Letters, Vol. 77, Issue 12 https://doi.org/10.1063/1.1311597	journal	January 2000
Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials Sales, B. C.; Mandrus, D.; Williams, R. K. Science, Vol. 272, Issue 5266 https://doi.org/10.1126/science.272.5266.1325	journal	May 1996
Some properties of semiconducting IrSb ₃ Slack, Glen A.; Tsoukala, Veneta G. Journal of Applied Physics, Vol. 76, Issue 3 https://doi.org/10.1063/1.357750	journal	August 1994
The effect of rare-earth filling on the lattice thermal conductivity of skutterudites Nolas, G. S.; Slack, G. A.; Morelli, D. T. Journal of Applied Physics, Vol. 79, Issue 8 https://doi.org/10.1063/1.361828	journal	January 1996
Semiconducting Ge clathrates: Promising candidates for thermoelectric applications Nolas, G. S.; Cohn, J. L.; Slack, G. A. Applied Physics Letters, Vol. 73, Issue 2 https://doi.org/10.1063/1.121747	journal	July 1998
Phonon engineering through crystal chemistry Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey Journal of Materials Chemistry, Vol. 21, Issue 40 https://doi.org/10.1039/c1jm11754h	journal	January 2011
Lattice dynamics and reduced thermal conductivity of filled skutterudites Feldman, J. L.; Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 61, Issue 14 https://doi.org/10.1103/PhysRevB.61.R9209	journal	April 2000
Einstein Oscillators in Thallium Filled Antimony Skutterudites Hermann, Raphaël P.; Jin, Rongying; Schweika, Werner Physical Review Letters, Vol. 90, Issue 13 https://doi.org/10.1103/PhysRevLett.90.135505	journal	April 2003
Lattice dynamics of filled skutterudites: $La (F e, C o)_{4} {Sb}_{12}$ Feldman, J. L.; Singh, D. J.; Kendziora, C. Physical Review B, Vol. 68, Issue 9 https://doi.org/10.1103/PhysRevB.68.094301	journal	September 2003
Experimental determination of the phonon density of states in filled skutterudites: evidence for a localized mode of the filling atom Viennois, R.; Girard, L.; Koza, M. M. Physical Chemistry Chemical Physics, Vol. 7, Issue 8 https://doi.org/10.1039/b502655p	journal	January 2005
Strongly decoupled europium and iron vibrational modes in filled skutterudites Long, Gary J.; Hermann, Raphaël P.; Grandjean, Fernande Physical Review B, Vol. 71, Issue 14 https://doi.org/10.1103/PhysRevB.71.140302	journal	April 2005
Assessing the role of filler atoms on the thermal conductivity of filled skutterudites Nolas, G. S.; Fowler, G.; Yang, J. Journal of Applied Physics, Vol. 100, Issue 4 https://doi.org/10.1063/1.2245204	journal	August 2006
Lattice vibrations in $La (Ce) {Fe}_{4} {Sb}_{12}$ and $Co {Sb}_{3}$ : Inelastic neutron scattering and theory Feldman, J. L.; Dai, Pengcheng; Enck, T. Physical Review B, Vol. 73, Issue 1 https://doi.org/10.1103/PhysRevB.73.014306	journal	January 2006
Antimony vibrations in skutterudites probed by ${}^{121}{Sb}$ nuclear inelastic scattering Wille, H. -C.; Hermann, R. P.; Sergueev, I. Physical Review B, Vol. 76, Issue 14 https://doi.org/10.1103/PhysRevB.76.140301	journal	October 2007
Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutterudites Koza, Michael Marek; Johnson, Mark Robert; Viennois, Romain Nature Materials, Vol. 7, Issue 10 https://doi.org/10.1038/nmat2260	journal	August 2008
Resonant Oscillation of Misch-Metal Atoms in Filled Skutterudites Wang, Yaguo; Xu, Xianfan; Yang, Jihui Physical Review Letters, Vol. 102, Issue 17 https://doi.org/10.1103/PhysRevLett.102.175508	journal	May 2009
Einstein modes in the phonon density of states of the single-filled skutterudite ${Yb}_{0.2} {Co}_{4} {Sb}_{12}$ Dimitrov, I. K.; Manley, M. E.; Shapiro, S. M. Physical Review B, Vol. 82, Issue 17 https://doi.org/10.1103/PhysRevB.82.174301	journal	November 2010
Calculations of dynamical properties of skutterudites: Thermal conductivity, thermal expansivity, and atomic mean-square displacement Bernstein, N.; Feldman, J. L.; Singh, D. J. Physical Review B, Vol. 81, Issue 13 https://doi.org/10.1103/PhysRevB.81.134301	journal	April 2010
Vibrational dynamics of filled skutterudites $M_{1 - x} {Fe}_{4} {Sb}_{12}$ ( $M = Ca$ , Sr, Ba, and Yb) Koza, Michael Marek; Capogna, Lucia; Leithe-Jasper, Andreas Physical Review B, Vol. 81, Issue 17 https://doi.org/10.1103/PhysRevB.81.174302	journal	May 2010
Filler-reduced phonon conductivity of thermoelectric skutterudites: Ab initio calculations and molecular dynamics simulations Huang, Baoling; Kaviany, Massoud Acta Materialia, Vol. 58, Issue 13 https://doi.org/10.1016/j.actamat.2010.05.002	journal	August 2010
Lattice dynamics and anomalous softening in the YbFe $_{4}$ Sb $_{12}$ skutterudite Möchel, A.; Sergueev, I.; Wille, H. -C. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.184306	journal	November 2011
Frequency of Filler Vibrations in CoSb ₃ Skutterudites: A Mechanical Interpretation Wee, Daehyun; Kozinsky, Boris; Fornari, Marco Journal of the Physical Society of Japan, Vol. 82, Issue 1 https://doi.org/10.7566/JPSJ.82.014602	journal	January 2013
Role of phonon dispersion in studying phonon mean free paths in skutterudites Zebarjadi, Mona; Yang, Jian; Lukas, Kevin Journal of Applied Physics, Vol. 112, Issue 4 https://doi.org/10.1063/1.4747911	journal	August 2012
Thermal conductivity of fully filled skutterudites: Role of the filler Li, Wu; Mingo, Natalio Physical Review B, Vol. 89, Issue 18 https://doi.org/10.1103/PhysRevB.89.184304	journal	May 2014
Lattice-dynamical model for the filled skutterudite ${LaFe}_{4} {Sb}_{12}$ : Harmonic and anharmonic couplings Feldman, J. L.; Singh, D. J.; Bernstein, N. Physical Review B, Vol. 89, Issue 22 https://doi.org/10.1103/PhysRevB.89.224304	journal	June 2014
Vibrational dynamics of the filled skutterudite Yb $_{1 - x}$ Fe $_{4}$ Sb $_{12}$ : Debye-Waller factor, generalized density of states, and elastic structure factor Koza, Michael Marek; Leithe-Jasper, Andreas; Rosner, Helge Physical Review B, Vol. 89, Issue 1 https://doi.org/10.1103/PhysRevB.89.014302	journal	January 2014
Ultralow lattice thermal conductivity of the fully filled skutterudite ${YbFe}_{4} {Sb}_{12}$ due to the flat avoided-crossing filler modes Li, Wu; Mingo, Natalio Physical Review B, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevB.91.144304	journal	April 2015
Low-energy phonon dispersion in ${LaFe}_{4} {Sb}_{12}$ Koza, Michael Marek; Boehm, Martin; Sischka, Erik Physical Review B, Vol. 91, Issue 1 https://doi.org/10.1103/PhysRevB.91.014305	journal	January 2015
Filling-Fraction Fluctuation Leading to Glasslike Ultralow Thermal Conductivity in Caged Skutterudites Ren, Wei; Geng, Huiyuan; Zhang, Zihao Physical Review Letters, Vol. 118, Issue 24 https://doi.org/10.1103/PhysRevLett.118.245901	journal	June 2017
Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite ${SnFe}_{4} {Sb}_{12}$ Fu, Yuhao; He, Xin; Zhang, Lijun Physical Review B, Vol. 97, Issue 2 https://doi.org/10.1103/PhysRevB.97.024301	journal	January 2018
Skutterudites as thermoelectric materials: revisited Rull-Bravo, M.; Moure, A.; Fernández, J. F. RSC Advances, Vol. 5, Issue 52 https://doi.org/10.1039/C5RA03942H	journal	January 2015
The classification of tilted octahedra in perovskites Glazer, A. M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11 https://doi.org/10.1107/S0567740872007976	journal	November 1972
Solubility study of Yb in $n$ -type skutterudites ${Yb}_{x} {Co}_{4} {Sb}_{12}$ and their enhanced thermoelectric properties Yang, J.; Hao, Q.; Wang, H. Physical Review B, Vol. 80, Issue 11 https://doi.org/10.1103/PhysRevB.80.115329	journal	September 2009
Temperature dependent solubility of Yb in Yb–CoSb3 skutterudite and its effect on preparation, optimization and lifetime of thermoelectrics Tang, Yinglu; Chen, Sinn-wen; Snyder, G. Jeffrey Journal of Materiomics, Vol. 1, Issue 1 https://doi.org/10.1016/j.jmat.2015.03.008	journal	March 2015
High-performance n-type YbxCo4Sb12: from partially filled skutterudites towards composite thermoelectrics Wang, Shanyu; Salvador, James R.; Yang, Jiong NPG Asia Materials, Vol. 8, Issue 7 https://doi.org/10.1038/am.2016.77	journal	July 2016
Structure, Phase Composition, and Thermoelectric Properties of Yb _x Co ₄ Sb ₁₂ and Their Dependence on Synthesis Method Ryll, Britta; Schmitz, Andreas; de Boor, Johannes ACS Applied Energy Materials, Vol. 1, Issue 1 https://doi.org/10.1021/acsaem.7b00015	journal	December 2017
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
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
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
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
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 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
Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys Doak, Jeff W.; Wolverton, C. Physical Review B, Vol. 86, Issue 14 https://doi.org/10.1103/PhysRevB.86.144202	journal	October 2012
Vibrational contributions to the phase stability of PbS-PbTe alloys Doak, Jeff W.; Wolverton, C.; Ozoliņš, Vidvuds Physical Review B, Vol. 92, Issue 17 https://doi.org/10.1103/PhysRevB.92.174306	journal	November 2015
Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/PhysRevB.91.041116	journal	January 2015
Thermoelectric properties of chemically substituted skutterudites YbyCo4SnxSb12−x Dilley, N. R.; Bauer, E. D.; Maple, M. B. Journal of Applied Physics, Vol. 88, Issue 4 https://doi.org/10.1063/1.1305837	journal	August 2000
Structural Order-Disorder Transitions and Phonon Conductivity of Partially Filled Skutterudites Kim, Hyoungchul; Kaviany, Massoud; Thomas, John C. Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.265901	journal	December 2010
Filling Fraction Limit for Intrinsic Voids in Crystals: Doping in Skutterudites Shi, X.; Zhang, W.; Chen, L. D. Physical Review Letters, Vol. 95, Issue 18 https://doi.org/10.1103/PhysRevLett.95.185503	journal	October 2005
Filling fraction limits for rare-earth atoms in $Co {Sb}_{3}$ : An ab initio approach Mei, Z. G.; Zhang, W.; Chen, L. D. Physical Review B, Vol. 74, Issue 15 https://doi.org/10.1103/PhysRevB.74.153202	journal	October 2006
Theoretical study of the filling fraction limits for impurities in $Co {Sb}_{3}$ Shi, X.; Zhang, W.; Chen, L. D. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235208	journal	June 2007
Thermodynamic analysis of the filling fraction limits for impurities in CoSb3 based on ab initio calculations Shi, X.; Zhang, W.; Chen, L. D. Acta Materialia, Vol. 56, Issue 8 https://doi.org/10.1016/j.actamat.2007.12.012	journal	May 2008
Physical properties of skutterudites , M = Fe, Co, Rh, Ir Bauer, E.; Galatanu, A.; Michor, H. The European Physical Journal B, Vol. 14, Issue 3 https://doi.org/10.1007/s100510051057	journal	March 2000
Nanostructured bulk Yb _x Co ₄ Sb ₁₂ with high thermoelectric performance prepared by the rapid solidification method Li, Han; Tang, Xinfeng; Su, Xianli Journal of Physics D: Applied Physics, Vol. 42, Issue 14 https://doi.org/10.1088/0022-3727/42/14/145409	journal	July 2009
Thermoelectric properties of YbxCo4Sb12 system Liu, Hongquan; Zhao, Xinbing; Zhu, Tiejun Journal of Rare Earths, Vol. 30, Issue 5 https://doi.org/10.1016/S1002-0721(12)60072-6	journal	May 2012
Thermoelectric property enhancement in Yb-doped n-type skutterudites YbxCo4Sb12 Dahal, Tulashi; Jie, Qing; Joshi, Giri Acta Materialia, Vol. 75 https://doi.org/10.1016/j.actamat.2014.05.019	journal	August 2014
Dynamics of coherent acoustic phonons in thin films of ${CoSb}_{3}$ and partially filled ${Yb}_{x}$ ${Co}_{4}$ ${Sb}_{12}$ skutterudites He, Chuan; Daniel, Marcus; Grossmann, Martin Physical Review B, Vol. 89, Issue 17 https://doi.org/10.1103/PhysRevB.89.174303	journal	May 2014
Third law of thermodynamics as applied to phase diagrams Fedorov, P. P. Russian Journal of Inorganic Chemistry, Vol. 55, Issue 11 https://doi.org/10.1134/S0036023610110100	journal	November 2010
Vibrational entropy of ordered and disordered ${Ni}_{3}$ Al Anthony, L.; Okamoto, J. K.; Fultz, B. Physical Review Letters, Vol. 70, Issue 8 https://doi.org/10.1103/PhysRevLett.70.1128	journal	February 1993
Large Vibrational Effects upon Calculated Phase Boundaries in Al-Sc Ozoliņš, V.; Asta, M. Physical Review Letters, Vol. 86, Issue 3 https://doi.org/10.1103/PhysRevLett.86.448	journal	January 2001
Effects of vibrational entropy on the Al–Si phase diagram Ozoliņš, V.; Sadigh, B.; Asta, M. Journal of Physics: Condensed Matter, Vol. 17, Issue 13 https://doi.org/10.1088/0953-8984/17/13/017	journal	March 2005
Entropic stabilization and retrograde solubility in Zn $_{4}$ Sb $_{3}$ Pomrehn, Gregory S.; Toberer, Eric S.; Snyder, G. Jeffrey Physical Review B, Vol. 83, Issue 9 https://doi.org/10.1103/PhysRevB.83.094106	journal	March 2011
Electronic transport in lightly doped ${CoSb}_{3}$ Mandrus, D.; Migliori, A.; Darling, T. W. Physical Review B, Vol. 52, Issue 7 https://doi.org/10.1103/PhysRevB.52.4926	journal	August 1995
The valence band parameters of CoSb3 determined by Shubnikov–de Haas effect Rakoto, H.; Respaud, M.; Broto, J. M. Physica B: Condensed Matter, Vol. 269, Issue 1 https://doi.org/10.1016/S0921-4526(99)00094-0	journal	July 1999
Skutterudite antimonides: Quasilinear bands and unusual transport Singh, David J.; Pickett, Warren E. Physical Review B, Vol. 50, Issue 15 https://doi.org/10.1103/PhysRevB.50.11235	journal	October 1994
Electronic structure of ${CoSb}_{3} :$ A narrow-band-gap semiconductor Sofo, J. O.; Mahan, G. D. Physical Review B, Vol. 58, Issue 23 https://doi.org/10.1103/PhysRevB.58.15620	journal	December 1998
Density functional theory and the band gap problem Perdew, John P. International Journal of Quantum Chemistry, Vol. 28, Issue S19 https://doi.org/10.1002/qua.560280846	journal	March 1985
Electronic band structures of binary skutterudites Khan, Banaras; Aliabad, H. A. Rahnamaye Journal of Alloys and Compounds, Vol. 647 https://doi.org/10.1016/j.jallcom.2015.06.018	journal	October 2015
Comparative study of thermoelectric properties of Co based filled antimonide skutterudites with and without SOC effect Khan, Banaras; Aliabad, H. A. Rahnamaye; Khan, Imad Computational Materials Science, Vol. 131 https://doi.org/10.1016/j.commatsci.2017.01.041	journal	April 2017
Effects of filling in ${CoSb}_{3}$ : Local structure, band gap, and phonons from first principles Wee, Daehyun; Kozinsky, Boris; Marzari, Nicola Physical Review B, Vol. 81, Issue 4 https://doi.org/10.1103/PhysRevB.81.045204	journal	January 2010
Low-index surfaces of CoSb3 skutterudites from first principles Hammerschmidt, Lukas; Quennet, Marcel; Töpfer, Kai Surface Science, Vol. 637-638 https://doi.org/10.1016/j.susc.2015.03.020	journal	July 2015
Convergence of electronic bands for high performance bulk thermoelectrics Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron Nature, Vol. 473, Issue 7345, p. 66-69 https://doi.org/10.1038/nature09996	journal	May 2011
Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of $n$ -Type ${Mg}_{2} {Si}_{1 - x} {Sn}_{x}$ Solid Solutions Liu, Wei; Tan, Xiaojian; Yin, Kang Physical Review Letters, Vol. 108, Issue 16 https://doi.org/10.1103/PhysRevLett.108.166601	journal	April 2012
All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance Zhao, L. D.; Wu, H. J.; Hao, S. Q. Energy & Environmental Science, Vol. 6, Issue 11 https://doi.org/10.1039/c3ee42187b	journal	January 2013
Tuning bands of PbSe for better thermoelectric efficiency Wang, Heng; Gibbs, Zachary M.; Takagiwa, Yoshiki Energy Environ. Sci., Vol. 7, Issue 2 https://doi.org/10.1039/C3EE43438A	journal	January 2014
The influence of lattice dynamics on the electronic spectrum of CoSb ₃ skutterudite Korotaev, Pavel; Yanilkin, Aleksey J. Mater. Chem. C, Vol. 5, Issue 39 https://doi.org/10.1039/c7tc03603e	journal	January 2017
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/physrevb.40.3616	journal	August 1989
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding Medeiros, Paulo V. C.; Stafström, Sven; Björk, Jonas Physical Review B, Vol. 89, Issue 4 https://doi.org/10.1103/physrevb.89.041407	journal	January 2014
Quenching rattling modes in skutterudites with pressure Sergueev, I.; Glazyrin, K.; Kantor, I. Physical Review B, Vol. 91, Issue 22 https://doi.org/10.1103/physrevb.91.224304	journal	June 2015

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Title: Electronic Structure and Phase Stability of Yb-filled CoSb3 Skutterudite Thermoelectrics from First Principles

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Title: Electronic Structure and Phase Stability of Yb-filled CoSb₃ Skutterudite Thermoelectrics from First Principles