Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B13C2 from first principles

Kim, Hyoungchul; Kaviany, Massoud

doi:10.1103/PhysRevB.87.155133

Title: Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B₁₃C₂ from first principles

Journal Article · Wed Apr 17 00:00:00 EDT 2013 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.87.155133· OSTI ID:1102090

Kim, Hyoungchul; Kaviany, Massoud

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 1102090

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 87 Journal Issue: 15; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (36)

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
Pressure dependence of electron-phonon coupling and superconductivity in hcp Fe: A linear response study Bose, S. K.; Dolgov, O. V.; Kortus, J. Physical Review B, Vol. 67, Issue 21 https://doi.org/10.1103/PhysRevB.67.214518	journal	June 2003
Phonon-mediated superconductivity in graphene by lithium deposition Profeta, Gianni; Calandra, Matteo; Mauri, Francesco Nature Physics, Vol. 8, Issue 2 https://doi.org/10.1038/nphys2181	journal	January 2012
Vibrational Contribution to the Seebeck Coefficient of Bipolaronic Carriers in Boron Carbides Emin, D. physica status solidi (b), Vol. 205, Issue 1 https://doi.org/10.1002/(SICI)1521-3951(199801)205:1<385::AID-PSSB385>3.0.CO;2-G	journal	January 1998
Thermal conductivity behavior of boron carbides Wood, Charles; Emin, David; Gray, Paul E. Physical Review B, Vol. 31, Issue 10 https://doi.org/10.1103/PhysRevB.31.6811	journal	May 1985
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
Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations Wang, Dong; Tang, Ling; Long, Mengqiu The Journal of Physical Chemistry C, Vol. 115, Issue 13 https://doi.org/10.1021/jp108739c	journal	March 2011
Are there bipolarons in icosahedral boron-rich solids? Werheit, H. Journal of Physics: Condensed Matter, Vol. 19, Issue 18 https://doi.org/10.1088/0953-8984/19/18/186207	journal	April 2007
Structural Study of α-Rhombohedral Boron at High Pressures Shirai, Koun; Dekura, Haruhiko; Mori, Yoshihisa Journal of the Physical Society of Japan, Vol. 80, Issue 8 https://doi.org/10.1143/JPSJ.80.084601	journal	August 2011
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
On excitons and other gap states in boron carbide Werheit, H. Journal of Physics: Condensed Matter, Vol. 18, Issue 47 https://doi.org/10.1088/0953-8984/18/47/011	journal	November 2006
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
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
Conduction mechanism in boron carbide Wood, Charles; Emin, David Physical Review B, Vol. 29, Issue 8 https://doi.org/10.1103/PhysRevB.29.4582	journal	April 1984
A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity Müller-Plathe, Florian The Journal of Chemical Physics, Vol. 106, Issue 14 https://doi.org/10.1063/1.473271	journal	April 1997
Enhanced Seebeck coefficient from carrier-induced vibrational softening Emin, David Physical Review B, Vol. 59, Issue 9 https://doi.org/10.1103/PhysRevB.59.6205	journal	March 1999
Structure of $B_{13}$ $C_{2}$ Bylander, D. M.; Kleinman, Leonard Physical Review B, Vol. 43, Issue 2 https://doi.org/10.1103/PhysRevB.43.1487	journal	January 1991
The correlation between the thermoelectric properties and stoichiometry in the boron carbide phase B4C-B10.5C Bouchacourt, Michel; Thevenot, Francois Journal of Materials Science, Vol. 20, Issue 4 https://doi.org/10.1007/BF01026319	journal	April 1985
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Large Enhancement of Boron Carbides' Seebeck Coefficients through Vibrational Softening Aselage, T. L.; Emin, D.; McCready, S. S. Physical Review Letters, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevLett.81.2316	journal	September 1998
Boron carbides from first principles Vast, Nathalie; Sjakste, Jelena; Betranhandy, Emmanuel Journal of Physics: Conference Series, Vol. 176 https://doi.org/10.1088/1742-6596/176/1/012002	journal	June 2009
Pressure and temperature dependences of the electronic conductivity of boron carbides Samara, G. A.; Emin, David; Wood, Charles Physical Review B, Vol. 32, Issue 4 https://doi.org/10.1103/PhysRevB.32.2315	journal	August 1985
Molecular-dynamics calculation of the thermal conductivity of vitreous silica Jund, Philippe; Jullien, Rémi Physical Review B, Vol. 59, Issue 21 https://doi.org/10.1103/PhysRevB.59.13707	journal	June 1999
Electron-Phonon Interaction via Electronic and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined Giustino, Feliciano; Yates, Jonathan R.; Souza, Ivo Physical Review Letters, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRevLett.98.047005	journal	January 2007
Low temperature properties of the filled skutterudite CeFe ₄ Sb ₁₂ Morelli, Donald T.; Meisner, Gregory P. Journal of Applied Physics, Vol. 77, Issue 8 https://doi.org/10.1063/1.358552	journal	April 1995
Thermal Conductivity of Periclase (MgO) from First Principles Stackhouse, Stephen; Stixrude, Lars; Karki, Bijaya B. Physical Review Letters, Vol. 104, Issue 20 https://doi.org/10.1103/PhysRevLett.104.208501	journal	May 2010
Superconductivity from doping boron icosahedra Calandra, Matteo; Vast, Nathalie; Mauri, Francesco Physical Review B, Vol. 69, Issue 22 https://doi.org/10.1103/PhysRevB.69.224505	journal	June 2004
The Thermal Conductivity of Nonmetallic Crystals Slack, Glen A. Solid State Physics https://doi.org/10.1016/S0081-1947(08)60359-8	book	January 1979
Icosahedral Boron‐Rich Solids Emin, David Physics Today, Vol. 40, Issue 1 https://doi.org/10.1063/1.881112	journal	January 1987
Configuring pnicogen rings in skutterudites for low phonon conductivity Chi, Hang; Kim, Hyoungchul; Thomas, John C. Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195209	journal	November 2012
Distribution of carbon atoms on the boron carbide structure elements Kuhlmann, U.; Werheit, H.; Schwetz, K. A. Journal of Alloys and Compounds, Vol. 189, Issue 2 https://doi.org/10.1016/0925-8388(92)90716-M	journal	December 1992
Conductivities and Seebeck coefficients of boron carbides: Softening bipolaron hopping Aselage, T. L.; Emin, D.; McCready, S. S. Physical Review B, Vol. 64, Issue 5 https://doi.org/10.1103/PhysRevB.64.054302	journal	July 2001
Thermal Conductivity of Boron and Some Boron Compounds Slack, Glen A.; Oliver, D. W.; Horn, F. H. Physical Review B, Vol. 4, Issue 6 https://doi.org/10.1103/PhysRevB.4.1714	journal	September 1971
Boron carbide—A comprehensive review Thévenot, Francois Journal of the European Ceramic Society, Vol. 6, Issue 4 https://doi.org/10.1016/0955-2219(90)90048-K	journal	January 1990
Thermoelectric Power Due to Electronic Hopping Motion Emin, David Physical Review Letters, Vol. 35, Issue 13 https://doi.org/10.1103/PhysRevLett.35.882	journal	September 1975
Boron Carbide: Structure, Properties, and Stability under Stress Domnich, Vladislav; Reynaud, Sara; Haber, Richard A. Journal of the American Ceramic Society, Vol. 94, Issue 11 https://doi.org/10.1111/j.1551-2916.2011.04865.x	journal	October 2011

Similar Records

Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B

_{13}

_{2}

from first principles

Journal Article · Mon Apr 01 00:00:00 EDT 2013 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1102090

Kim, Hyoungchul; Kaviany, Massoud

Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B13C2 from first principles

Journal Article · Wed Apr 17 00:00:00 EDT 2013 · Phys. Rev. B · OSTI ID:1102090

Kim, Hyoungchul; Kaviany, Massoud

Phonon and Thermodynamic Properties in YNi{sub 2}B{sub 2}C and LuNi{sub 2}B{sub 2}C from First-Principles Study

Journal Article · Fri Jun 15 00:00:00 EDT 2018 · Journal of Superconductivity and Novel Magnetism · OSTI ID:1102090

Liu, Lili; Wu, Xiaozhi; Xu, Weiwei; +3 more

Title: Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B13C2 from first principles

Citation Formats

References (36)

Similar Records

Related Subjects

Title: Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B₁₃C₂ from first principles