skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures

Abstract

Not provided.

Authors:
; ;
Publication Date:
Research Org.:
Univ. of Colorado, Boulder, CO (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535862
DOE Contract Number:  
SC0010467; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Materials Science; Physics

Citation Formats

Yu, Yonggang G., Zhang, Xiuwen, and Zunger, Alex. Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures. United States: N. p., 2017. Web. doi:10.1103/physrevb.95.085201.
Yu, Yonggang G., Zhang, Xiuwen, & Zunger, Alex. Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures. United States. doi:10.1103/physrevb.95.085201.
Yu, Yonggang G., Zhang, Xiuwen, and Zunger, Alex. Wed . "Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures". United States. doi:10.1103/physrevb.95.085201.
@article{osti_1535862,
title = {Natural off-stoichiometry causes carrier doping in half-Heusler filled tetrahedral structures},
author = {Yu, Yonggang G. and Zhang, Xiuwen and Zunger, Alex},
abstractNote = {Not provided.},
doi = {10.1103/physrevb.95.085201},
journal = {Physical Review B},
issn = {2469-9950},
number = 8,
volume = 95,
place = {United States},
year = {2017},
month = {2}
}

Works referenced in this record:

Die Verbindungen LiMgP, LiZnP und LiZnAs
journal, January 1950

  • Nowotny, H.; Bachmayer, K.
  • Monatshefte f�r Chemie, Vol. 81, Issue 4
  • DOI: 10.1007/BF00906437

Die ternären Nitride LiMgN und LiZnN. 16. Mitteilung über Metallamide und Metallnitride
journal, August 1948


Die Kristallstrukturen LiMgN, LiZnN, Li3AlN2 und Li3GaN2 1
journal, January 1946

  • Juza, Robert; Hund, Franz
  • Die Naturwissenschaften, Vol. 33, Issue 4
  • DOI: 10.1007/BF00738267

Electronic structure of filled tetrahedral semiconductors
journal, February 1985


Electronic structure of LiZnN: Interstitial insertion rule
journal, July 1985


Electronic structure and phase stability of LiZnAs: A half ionic and half covalent tetrahedral semiconductor
journal, February 1986


Half-Heusler compounds: novel materials for energy and spintronic applications
journal, April 2012


Semiconducting half-Heusler and LiGaGe structure type compounds
journal, May 2009

  • Casper, Frederick; Seshadri, Ram; Felser, Claudia
  • physica status solidi (a), Vol. 206, Issue 5
  • DOI: 10.1002/pssa.200881223

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures
journal, February 2012

  • Zhang, Xiuwen; Yu, Liping; Zakutayev, Andriy
  • Advanced Functional Materials, Vol. 22, Issue 7
  • DOI: 10.1002/adfm.201102546

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
journal, March 2015

  • Gautier, Romain; Zhang, Xiuwen; Hu, Linhua
  • Nature Chemistry, Vol. 7, Issue 4
  • DOI: 10.1038/nchem.2207

Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements
journal, June 2015

  • Yan, Feng; Zhang, Xiuwen; Yu, Yonggang G.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8308

Tunable multifunctional topological insulators in ternary Heusler compounds
journal, May 2010

  • Chadov, Stanislav; Qi, Xiaoliang; Kübler, Jürgen
  • Nature Materials, Vol. 9, Issue 7
  • DOI: 10.1038/nmat2770

Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena
journal, May 2010

  • Lin, Hsin; Wray, L. Andrew; Xia, Yuqi
  • Nature Materials, Vol. 9, Issue 7
  • DOI: 10.1038/nmat2771

Half-Heusler Semiconductors as Piezoelectrics
journal, July 2012


Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations
journal, November 2011


Complex thermoelectric materials
journal, February 2008

  • Snyder, G. Jeffrey; Toberer, Eric S.
  • Nature Materials, Vol. 7, Issue 2, p. 105-114
  • DOI: 10.1038/nmat2090

Thermoelectric Efficiency and Compatibility
journal, October 2003


Transport properties of pure and doped M NiSn ( M =Zr, Hf)
journal, April 1999


Giant Rashba-type spin splitting in bulk BiTeI
journal, June 2011

  • Ishizaka, K.; Bahramy, M. S.; Murakawa, H.
  • Nature Materials, Vol. 10, Issue 7
  • DOI: 10.1038/nmat3051

Formation and coupling of magnetic moments in Heusler alloys
journal, August 1983


New Class of Materials: Half-Metallic Ferromagnets
journal, June 1983


Superconductivity in the topological semimetal YPtBi
journal, December 2011


Topological electronic structure in half-Heusler topological insulators
journal, September 2010


Emergence of a few distinct structures from a single formal structure type during high-throughput screening for stable compounds: The case of RbCuS and RbCuSe
journal, October 2015

  • Trimarchi, Giancarlo; Zhang, Xiuwen; DeVries Vermeer, Michael J.
  • Physical Review B, Vol. 92, Issue 16
  • DOI: 10.1103/PhysRevB.92.165103

Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network
journal, August 2015

  • Vermeer, Michael J. DeVries; Zhang, Xiuwen; Trimarchi, Giancarlo
  • Journal of the American Chemical Society, Vol. 137, Issue 35
  • DOI: 10.1021/jacs.5b06182

Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach
journal, June 2013

  • Zakutayev, Andriy; Zhang, Xiuwen; Nagaraja, Arpun
  • Journal of the American Chemical Society, Vol. 135, Issue 27
  • DOI: 10.1021/ja311599g

First-Principles Combinatorial Design of Transition Temperatures in Multicomponent Systems: The Case of Mn in GaAs
journal, July 2006


The inverse band-structure problem of finding an atomic configuration with given electronic properties
journal, November 1999

  • Franceschetti, Alberto; Zunger, Alex
  • Nature, Vol. 402, Issue 6757
  • DOI: 10.1038/46995

Electrical transport properties of TiCoSb half-Heusler phases that exhibit high resistivity
journal, December 2000

  • Xia, Y.; Ponnambalam, V.; Bhattacharya, S.
  • Journal of Physics: Condensed Matter, Vol. 13, Issue 1
  • DOI: 10.1088/0953-8984/13/1/308

Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
journal, July 2008

  • Heremans, J. P.; Jovovic, V.; Toberer, E. S.
  • Science, Vol. 321, Issue 5888, p. 554-557
  • DOI: 10.1126/science.1159725

Unraveling Self-Doping Effects in Thermoelectric TiNiSn Half-Heusler Compounds by Combined Theory and High-Throughput Experiments
journal, December 2015

  • Wambach, Matthias; Stern, Robin; Bhattacharya, Sandip
  • Advanced Electronic Materials, Vol. 2, Issue 2
  • DOI: 10.1002/aelm.201500208

Enhanced thermoelectric properties of bulk TiNiSn via formation of a TiNi 2 Sn second phase
journal, October 2012

  • Douglas, Jason E.; Birkel, Christina S.; Miao, Mao-Sheng
  • Applied Physics Letters, Vol. 101, Issue 18
  • DOI: 10.1063/1.4765358

Growth and transport properties of epitaxial lattice matched half Heusler CoTiSb/InAlAs/InP(001) heterostructures
journal, January 2014

  • Kawasaki, Jason K.; Johansson, Linda I. M.; Schultz, Brian D.
  • Applied Physics Letters, Vol. 104, Issue 2
  • DOI: 10.1063/1.4862191

Self-Tuning the Carrier Concentration of PbTe/Ag2Te Composites with Excess Ag for High Thermoelectric Performance
journal, February 2011

  • Pei, Yanzhong; May, Andrew F.; Snyder, G. Jeffrey
  • Advanced Energy Materials, Vol. 1, Issue 2
  • DOI: 10.1002/aenm.201000072

Metal-insulator transition induced by changes in composition in the Zr1−xScxNiSn solid solution range
journal, September 2005


Efficient dopants for ZrNiSn-based thermoelectric materials
journal, January 1999

  • Hohl, Heinrich; Ramirez, Art P.; Goldmann, Claudia
  • Journal of Physics: Condensed Matter, Vol. 11, Issue 7
  • DOI: 10.1088/0953-8984/11/7/004

Thermoelectric properties of p-type Fe-doped TiCoSb half-Heusler compounds
journal, November 2007

  • Wu, Ting; Jiang, Wan; Li, Xiaoya
  • Journal of Applied Physics, Vol. 102, Issue 10
  • DOI: 10.1063/1.2809377

The intrinsic disorder related alloy scattering in ZrNiSn half-Heusler thermoelectric materials
journal, November 2014

  • Xie, Hanhui; Wang, Heng; Fu, Chenguang
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06888

Peculiarities of structural disorder in Zr- and Hf-containing Heusler and half-Heusler stannides
journal, April 2013


Practical doping principles
journal, July 2003


Resolving the true band gap of ZrNiSn half-Heusler thermoelectric materials
journal, January 2015

  • Schmitt, Jennifer; Gibbs, Zachary M.; Snyder, G. Jeffrey
  • Materials Horizons, Vol. 2, Issue 1
  • DOI: 10.1039/C4MH00142G

Band gap and stability in the ternary intermetallic compounds NiSn M ( M =Ti,Zr,Hf): A first-principles study
journal, April 1995


Effect of antisite defects on band structure and thermoelectric performance of ZrNiSn half-Heusler alloys
journal, April 2010

  • Qiu, Pengfei; Yang, Jiong; Huang, Xiangyang
  • Applied Physics Letters, Vol. 96, Issue 15
  • DOI: 10.1063/1.3396981

Structural stability of Ni-containing half-Heusler compounds
journal, November 2000


Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008


Evolution of III-V Nitride Alloy Electronic Structure: The Localized to Delocalized Transition
journal, March 2001


Electronic structure of Zr–Ni–Sn systems: role of clustering and nanostructures in half-Heusler and Heusler limits
journal, June 2014


In-gap Electronic States Responsible for the Excellent Thermoelectric Properties of Ni-based Half-Heusler Alloys
journal, July 2008

  • Miyamoto, Koji; Kimura, Akio; Sakamoto, Kazuaki
  • Applied Physics Express, Vol. 1
  • DOI: 10.1143/APEX.1.081901

Effect of the accumulation of excess Ni atoms in the crystal structure of the intermetallic semiconductor n-ZrNiSn
journal, July 2013


Fabrication and characterization of semiconducting half-Heusler YPtSb thin films
journal, November 2012

  • Shan, Rong; Vilanova, Enrique V.; Qin, Juan
  • physica status solidi (RRL) - Rapid Research Letters, Vol. 7, Issue 1-2
  • DOI: 10.1002/pssr.201206413

Antimonides with the half-Heusler structure: New thermoelectric materials
journal, March 1999

  • Mastronardi, K.; Young, D.; Wang, C. -C.
  • Applied Physics Letters, Vol. 74, Issue 10
  • DOI: 10.1063/1.123596

Thermoelectric Properties of Half-Heusler Type LaPdBi and GdPdBi
journal, January 2007


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

On the nature and temperature dependence of the fundamental band gap of In 2 O 3 : Nature and temperature dependence of the fundamental band gap of In
journal, September 2013

  • Irmscher, K.; Naumann, M.; Pietsch, M.
  • physica status solidi (a), Vol. 211, Issue 1
  • DOI: 10.1002/pssa.201330184

Effect of isotopic mass on the photoluminescence spectra of zinc oxide
journal, October 2003


Inverse design approach to hole doping in ternary oxides: Enhancing p -type conductivity in cobalt oxide spinels
journal, November 2011


Effect of Sb doping on the thermoelectric properties of Ti-based half-Heusler compounds, TiNiSn1−xSbx
journal, October 2000

  • Bhattacharya, S.; Pope, A. L.; Littleton, R. T.
  • Applied Physics Letters, Vol. 77, Issue 16
  • DOI: 10.1063/1.1318237

Phase stability and property evolution of biphasic Ti–Ni–Sn alloys for use in thermoelectric applications
journal, January 2014

  • Douglas, Jason E.; Birkel, Christina S.; Verma, Nisha
  • Journal of Applied Physics, Vol. 115, Issue 4
  • DOI: 10.1063/1.4862955

Nonstoichiometry as a source of magnetism in otherwise nonmagnetic oxides: Magnetically interacting cation vacancies and their percolation
journal, May 2007


Enhanced thermoelectric performance by the combination of alloying and doping in TiCoSb-based half-Heusler compounds
journal, November 2009

  • Qiu, Pengfei; Huang, Xiangyang; Chen, Xihong
  • Journal of Applied Physics, Vol. 106, Issue 10
  • DOI: 10.1063/1.3238363

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 124, Issue 21
  • DOI: 10.1063/1.2204597

Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
journal, July 2004

  • Heyd, Jochen; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192
  • DOI: 10.1063/1.1760074

Microstructure evolution of nanoprecipitates in half-Heusler TiNiSn alloys
journal, October 2013


Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012


Condensed phase equilibria in transition metal–In–Sb systems and predictions for thermally stable contacts to InSb
journal, October 2003


Standard enthalpies of formation of some 3d, 4d and 5d transition-metal stannides by direct synthesis calorimetry
journal, April 1998


Standard enthalpies of formation of Ptti, Ptzr, and Pthf
journal, July 1988

  • Topor, Letitia; Kleppa, O. J.
  • Metallurgical Transactions A, Vol. 19, Issue 7
  • DOI: 10.1007/BF02645151

Accurate prediction of defect properties in density functional supercell calculations
journal, November 2009


First-principles calculations for point defects in solids
journal, March 2014

  • Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
  • Reviews of Modern Physics, Vol. 86, Issue 1
  • DOI: 10.1103/RevModPhys.86.253

Momentum-space formalism for the total energy of solids
journal, November 1979


Ab initiomolecular dynamics for liquid metals
journal, January 1993


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


The Interpretation of the Properties of Indium Antimonide
journal, October 1954


Anomalous Optical Absorption Limit in InSb
journal, February 1954


Periodic boundary conditions in ab initio calculations
journal, February 1995