Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds

Liu, Yukun; Toriyama, Michael Y.; Cai, Zizhen; Zhao, Mengjia; Liu, Fei; Jeffrey Snyder, G.

doi:10.1063/5.0068386

Title: Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds

Authors:

^[1]; Toriyama, Michael Y. ^[1]; Cai, Zizhen ^[1]; Zhao, Mengjia ^[1]; Liu, Fei ^[1]; Jeffrey Snyder, G. ^[1]

Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA

Publication Date:: 2021-11-22

Sponsoring Org.:: USDOE

OSTI Identifier:: 1832040

Grant/Contract Number:: SC0020347

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Applied Physics Letters

Additional Journal Information:: Journal Name: Applied Physics Letters Journal Volume: 119 Journal Issue: 21; Journal ID: ISSN 0003-6951

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Liu, Yukun, Toriyama, Michael Y., Cai, Zizhen, Zhao, Mengjia, Liu, Fei, and Jeffrey Snyder, G. Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds.  United States: N. p., 2021. 
Web.  doi:10.1063/5.0068386.

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                    Liu, Yukun, Toriyama, Michael Y., Cai, Zizhen, Zhao, Mengjia, Liu, Fei, & Jeffrey Snyder, G. Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds.  United States.  https://doi.org/10.1063/5.0068386

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                    Liu, Yukun, Toriyama, Michael Y., Cai, Zizhen, Zhao, Mengjia, Liu, Fei, and Jeffrey Snyder, G. Mon .  
"Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds".  United States.  https://doi.org/10.1063/5.0068386.

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@article{osti_1832040,

  title        = {Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds},

  author       = {Liu, Yukun and Toriyama, Michael Y. and Cai, Zizhen and Zhao, Mengjia and Liu, Fei and Jeffrey Snyder, G.},

  abstractNote = {},

  doi          = {10.1063/5.0068386},

  journal      = {Applied Physics Letters},

  number       = 21,

  volume       = 119,

  place        = {United States},

  year         = {2021},

  month        = {11}

}

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Title: Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds

Citation Formats

Yb 14 ZnSb 11 : Charge Balance in Zintl Compounds as a Route to Intermediate Yb Valence journal, July 2000

Weighted Mobility journal, May 2020

Bonding properties of calcium gallium arsenide, Ca14GaAs11: a compound containing discrete GaAs4 tetrahedra and a hypervalent As3 polyatomic unit journal, January 1992

The remarkable crystal chemistry of the Ca14AlSb11 structure type, magnetic and thermoelectric properties journal, March 2019

VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron journal, July 2012

Low effective mass leading to high thermoelectric performance journal, January 2012

Zintl Chemistry for Designing High Efficiency Thermoelectric Materials † ‡ journal, February 2010

Projector augmented-wave method journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Synthesis and structure of Sr14Zn1+As11 and Eu14Zn1+As11 (x ≤ 0.5). New members of the family of pnictides isotypic with Ca14AlSb11, exhibiting a new type of structural disorder journal, December 2019

Hydride assisted synthesis of the high temperature thermoelectric phase: Yb 14 MgSb 11 journal, October 2019

Bonding, moment formation, and magnetic interactions in Ca 14 MnBi 11 and Ba 14 MnBi 11 journal, March 2002

Ab initio molecular dynamics for liquid metals journal, December 1995

Speeding up plane-wave electronic-structure calculations using graphics-processing units journal, July 2011

Special points for Brillouin-zone integrations journal, June 1976

Complex thermoelectric materials journal, February 2008

Traversing the Metal-Insulator Transition in a Zintl Phase: Rational Enhancement of Thermoelectric Efficiency in Yb 14 Mn 1− x Al x Sb 11 journal, September 2008

A 14 MgBi 11 ( A = Ca, Sr, Eu): Magnesium Bismuth Based Zintl Phases as Potential Thermoelectric Materials journal, August 2017

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

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Seebeck and Figure of Merit Enhancement by Rare Earth Doping in Yb14-xRExZnSb11 (x = 0.5) journal, March 2019

The effect of light rare earth element substitution in Yb 14 MnSb 11 on thermoelectric properties journal, January 2015

Band Engineering of Thermoelectric Materials journal, October 2012

Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb 14 MnSb 11 and Yb 14 MgSb 11 journal, January 2021

Ca14AlBi11—a new Zintl phase from earth-abundant elements with a great potential for thermoelectric energy conversion journal, September 2020

Effective mass and Fermi surface complexity factor from ab initio band structure calculations journal, February 2017

Optimization of Ca14MgSb11 through Chemical Substitutions on Sb Sites: Optimizing Seebeck Coefficient and Resistivity Simultaneously journal, May 2018

Colossal Magnetoresistance in the Transition-Metal Zintl Compound Eu 14 MnSb 11 journal, December 1997

Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics journal, May 2021

Unusual Sb-Sb bonding in high temperature thermoelectric materials journal, October 2008

Phonon engineering through crystal chemistry journal, January 2011

First-principles calculations of lattice dynamics and thermodynamic properties for Yb 14 MnSb 11 journal, January 2018

Accelerating VASP electronic structure calculations using graphic processing units journal, August 2012

Yb 14 MgBi 11 : structure, thermoelectric properties and the effect of the structure on low lattice thermal conductivity journal, January 2017

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Engineering half-Heusler thermoelectric materials using Zintl chemistry journal, May 2016

Improved tetrahedron method for Brillouin-zone integrations journal, June 1994

High thermoelectric efficiency in lanthanum doped Yb14MnSb11 journal, August 2008

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${Yb}_{14} {ZnSb}_{11}$ : Charge Balance in Zintl Compounds as a Route to Intermediate Yb Valence
journal, July 2000

Weighted Mobility
journal, May 2020

Bonding properties of calcium gallium arsenide, Ca14GaAs11: a compound containing discrete GaAs4 tetrahedra and a hypervalent As3 polyatomic unit
journal, January 1992

The remarkable crystal chemistry of the Ca14AlSb11 structure type, magnetic and thermoelectric properties
journal, March 2019

VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron
journal, July 2012

Low effective mass leading to high thermoelectric performance
journal, January 2012

Zintl Chemistry for Designing High Efficiency Thermoelectric Materials ^† ^‡
journal, February 2010

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Synthesis and structure of Sr14Zn1+As11 and Eu14Zn1+As11 (x ≤ 0.5). New members of the family of pnictides isotypic with Ca14AlSb11, exhibiting a new type of structural disorder
journal, December 2019

Hydride assisted synthesis of the high temperature thermoelectric phase: Yb 14 MgSb 11
journal, October 2019

Bonding, moment formation, and magnetic interactions in ${Ca}_{14} {MnBi}_{11}$ and ${Ba}_{14} {MnBi}_{11}$
journal, March 2002

Ab initio molecular dynamics for liquid metals
journal, December 1995

Speeding up plane-wave electronic-structure calculations using graphics-processing units
journal, July 2011

Special points for Brillouin-zone integrations
journal, June 1976

Complex thermoelectric materials
journal, February 2008

Traversing the Metal-Insulator Transition in a Zintl Phase: Rational Enhancement of Thermoelectric Efficiency in Yb ₁₄ Mn _{1− x} Al _x Sb ₁₁
journal, September 2008

A ₁₄ MgBi ₁₁ ( A = Ca, Sr, Eu): Magnesium Bismuth Based Zintl Phases as Potential Thermoelectric Materials
journal, August 2017

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

Structure, Magnetism, and Thermoelectric Properties of Magnesium-Containing Antimonide Zintl Phases Sr ₁₄ MgSb ₁₁ and Eu ₁₄ MgSb ₁₁
journal, January 2017

From the Ternary Phase Ca 14 Zn 1+δ Sb 11 (δ ≈ 0.4) to the Quaternary Solid Solutions Ca 14– x RE x ZnSb 11 (RE = La–Nd, Sm, Gd, x ≈ 0.9). A Tale of Electron Doping via Rare-Earth Metal Substitutions and the Concomitant Structural Transformations
journal, June 2019

Seebeck and Figure of Merit Enhancement by Rare Earth Doping in Yb14-xRExZnSb11 (x = 0.5)
journal, March 2019

The effect of light rare earth element substitution in Yb ₁₄ MnSb ₁₁ on thermoelectric properties
journal, January 2015

Band Engineering of Thermoelectric Materials
journal, October 2012

Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb ₁₄ MnSb ₁₁ and Yb ₁₄ MgSb ₁₁
journal, January 2021

Ca14AlBi11—a new Zintl phase from earth-abundant elements with a great potential for thermoelectric energy conversion
journal, September 2020

Effective mass and Fermi surface complexity factor from ab initio band structure calculations
journal, February 2017

Optimization of Ca14MgSb11 through Chemical Substitutions on Sb Sites: Optimizing Seebeck Coefficient and Resistivity Simultaneously
journal, May 2018

Colossal Magnetoresistance in the Transition-Metal Zintl Compound Eu ₁₄ MnSb ₁₁
journal, December 1997

Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics
journal, May 2021

Unusual Sb-Sb bonding in high temperature thermoelectric materials
journal, October 2008

Phonon engineering through crystal chemistry
journal, January 2011

First-principles calculations of lattice dynamics and thermodynamic properties for Yb ₁₄ MnSb ₁₁
journal, January 2018

Accelerating VASP electronic structure calculations using graphic processing units
journal, August 2012

Yb ₁₄ MgBi ₁₁ : structure, thermoelectric properties and the effect of the structure on low lattice thermal conductivity
journal, January 2017

Non-stoichiometric compositions arising from synergistic electronic and size effects. Synthesis, crystal chemistry and electronic properties of A ₁₄ Cd _1+x Pn ₁₁ compounds (0 ≤ x ≤ 0.3; A = Sr, Eu; Pn = As, Sb)
journal, January 2015

Engineering half-Heusler thermoelectric materials using Zintl chemistry
journal, May 2016

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

High thermoelectric efficiency in lanthanum doped Yb14MnSb11
journal, August 2008

Yb ₁₄ MnSb ₁₁ : New High Efficiency Thermoelectric Material for Power Generation
journal, April 2006

Yb ₁₄ MgSb ₁₁ and Ca ₁₄ MgSb ₁₁ —New Mg-Containing Zintl Compounds and Their Structures, Bonding, and Thermoelectric Properties
journal, December 2014