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

Authors:: Kim, Hyoungchul; Kaviany, Massoud

Publication Date:: Wed Apr 17 00:00:00 EDT 2013

Sponsoring Org.:: USDOE

OSTI Identifier:: 1102090

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

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

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Kim, Hyoungchul, and Kaviany, Massoud. Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B13C2 from first principles.  United States: N. p., 2013. 
Web.  doi:10.1103/PhysRevB.87.155133.

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                    Kim, Hyoungchul, & Kaviany, Massoud. Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B13C2 from first principles.  United States.  https://doi.org/10.1103/PhysRevB.87.155133

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                    Kim, Hyoungchul, and Kaviany, Massoud. Wed .  
"Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B13C2 from first principles".  United States.  https://doi.org/10.1103/PhysRevB.87.155133.

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@article{osti_1102090,

  title        = {Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B13C2 from first principles},

  author       = {Kim, Hyoungchul and Kaviany, Massoud},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.87.155133},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 15,

  volume       = 87,

  place        = {United States},

  year         = {Wed Apr 17 00:00:00 EDT 2013},

  month        = {Wed Apr 17 00:00:00 EDT 2013}

}

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

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Pressure dependence of electron-phonon coupling and superconductivity in hcp Fe: A linear response study journal, June 2003

Phonon-mediated superconductivity in graphene by lithium deposition journal, January 2012

Vibrational Contribution to the Seebeck Coefficient of Bipolaronic Carriers in Boron Carbides journal, January 1998

Thermal conductivity behavior of boron carbides journal, May 1985

Projector augmented-wave method journal, December 1994

Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations journal, March 2011

Are there bipolarons in icosahedral boron-rich solids? journal, April 2007

Structural Study of α-Rhombohedral Boron at High Pressures journal, August 2011

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

On excitons and other gap states in boron carbide journal, November 2006

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Conduction mechanism in boron carbide journal, April 1984

A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity journal, April 1997

Enhanced Seebeck coefficient from carrier-induced vibrational softening journal, March 1999

Structure of B 13 C 2 journal, January 1991

The correlation between the thermoelectric properties and stoichiometry in the boron carbide phase B4C-B10.5C journal, April 1985

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

Large Enhancement of Boron Carbides' Seebeck Coefficients through Vibrational Softening journal, September 1998

Boron carbides from first principles journal, June 2009

Pressure and temperature dependences of the electronic conductivity of boron carbides journal, August 1985

Molecular-dynamics calculation of the thermal conductivity of vitreous silica journal, June 1999

Electron-Phonon Interaction via Electronic and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined journal, January 2007

Low temperature properties of the filled skutterudite CeFe 4 Sb 12 journal, April 1995

Thermal Conductivity of Periclase (MgO) from First Principles journal, May 2010

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The Thermal Conductivity of Nonmetallic Crystals book, January 1979

Icosahedral Boron‐Rich Solids journal, January 1987

Configuring pnicogen rings in skutterudites for low phonon conductivity journal, November 2012

Distribution of carbon atoms on the boron carbide structure elements journal, December 1992

Conductivities and Seebeck coefficients of boron carbides: Softening bipolaron hopping journal, July 2001

Thermal Conductivity of Boron and Some Boron Compounds journal, September 1971

Boron carbide—A comprehensive review journal, January 1990

Thermoelectric Power Due to Electronic Hopping Motion journal, September 1975

Boron Carbide: Structure, Properties, and Stability under Stress journal, October 2011

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

Generalized Gradient Approximation Made Simple
journal, October 1996

Pressure dependence of electron-phonon coupling and superconductivity in hcp Fe: A linear response study
journal, June 2003

Phonon-mediated superconductivity in graphene by lithium deposition
journal, January 2012

Vibrational Contribution to the Seebeck Coefficient of Bipolaronic Carriers in Boron Carbides
journal, January 1998

Thermal conductivity behavior of boron carbides
journal, May 1985

Projector augmented-wave method
journal, December 1994

Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations
journal, March 2011

Are there bipolarons in icosahedral boron-rich solids?
journal, April 2007

Structural Study of α-Rhombohedral Boron at High Pressures
journal, August 2011

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

On excitons and other gap states in boron carbide
journal, November 2006

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Conduction mechanism in boron carbide
journal, April 1984

A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity
journal, April 1997

Enhanced Seebeck coefficient from carrier-induced vibrational softening
journal, March 1999

Structure of $B_{13}$ $C_{2}$
journal, January 1991

The correlation between the thermoelectric properties and stoichiometry in the boron carbide phase B4C-B10.5C
journal, April 1985

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Large Enhancement of Boron Carbides' Seebeck Coefficients through Vibrational Softening
journal, September 1998

Boron carbides from first principles
journal, June 2009

Pressure and temperature dependences of the electronic conductivity of boron carbides
journal, August 1985

Molecular-dynamics calculation of the thermal conductivity of vitreous silica
journal, June 1999

Electron-Phonon Interaction via Electronic and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined
journal, January 2007

Low temperature properties of the filled skutterudite CeFe ₄ Sb ₁₂
journal, April 1995

Thermal Conductivity of Periclase (MgO) from First Principles
journal, May 2010

Superconductivity from doping boron icosahedra
journal, June 2004

The Thermal Conductivity of Nonmetallic Crystals
book, January 1979

Icosahedral Boron‐Rich Solids
journal, January 1987

Configuring pnicogen rings in skutterudites for low phonon conductivity
journal, November 2012

Distribution of carbon atoms on the boron carbide structure elements
journal, December 1992

Conductivities and Seebeck coefficients of boron carbides: Softening bipolaron hopping
journal, July 2001

Thermal Conductivity of Boron and Some Boron Compounds
journal, September 1971

Boron carbide—A comprehensive review
journal, January 1990

Thermoelectric Power Due to Electronic Hopping Motion
journal, September 1975

Boron Carbide: Structure, Properties, and Stability under Stress
journal, October 2011