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Title: Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles

Abstract

Not provided.

Authors:
;
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535925
DOE Contract Number:  
SC0001299
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 20; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Materials Science; Physics

Citation Formats

Li, Chunhua, and Broido, David. Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles. United States: N. p., 2017. Web. doi:10.1103/physrevb.95.205203.
Li, Chunhua, & Broido, David. Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles. United States. doi:10.1103/physrevb.95.205203.
Li, Chunhua, and Broido, David. Mon . "Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles". United States. doi:10.1103/physrevb.95.205203.
@article{osti_1535925,
title = {Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles},
author = {Li, Chunhua and Broido, David},
abstractNote = {Not provided.},
doi = {10.1103/physrevb.95.205203},
journal = {Physical Review B},
issn = {2469-9950},
number = 20,
volume = 95,
place = {United States},
year = {2017},
month = {5}
}

Works referenced in this record:

Rare-earth mononitrides
journal, October 2013


Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition
journal, August 2014

  • Yan, X. Z.; Chen, Y. M.; Kuang, X. Y.
  • Journal of Applied Physics, Vol. 116, Issue 8
  • DOI: 10.1063/1.4893645

First principles study of scandium nitride and yttrium nitride alloy system: Prospective material for optoelectronics
journal, September 2015


Electronic structure of ScN
journal, September 1986


Electronic structure of ScN determined using optical spectroscopy, photoemission, and ab initio calculations
journal, March 2001


Electronic structure and properties of d - and f -shell-metal compounds
journal, August 1987


Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)
journal, December 2014


Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study
journal, February 2010

  • Saha, Bivas; Acharya, Jagaran; Sands, Timothy D.
  • Journal of Applied Physics, Vol. 107, Issue 3
  • DOI: 10.1063/1.3291117

Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study
journal, April 2011

  • Saha, Bivas; Sands, Timothy D.; Waghmare, Umesh V.
  • Journal of Applied Physics, Vol. 109, Issue 7
  • DOI: 10.1063/1.3561499

Optical and transport measurement and first-principles determination of the ScN band gap
journal, January 2015


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

Die Kristallstruktur einiger binärer Carbide und Nitride
journal, February 1925

  • Becker, Karl; Ebert, Fritz
  • Zeitschrift für Physik, Vol. 31, Issue 1
  • DOI: 10.1007/BF02980580

Sublimation crystal growth of yttrium nitride
journal, October 2010


The Crystal Structure of Yttrium Nitride
journal, September 1957

  • Kempter, Charles P.; Krikorian, N. H.; McGuire, Joseph C.
  • The Journal of Physical Chemistry, Vol. 61, Issue 9
  • DOI: 10.1021/j150555a023

Zur Kenntnis der Nitride der Seltenen Erdmetalle
journal, November 1956

  • Klemm, W.; Winkelmann, G.
  • Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 288, Issue 1-2
  • DOI: 10.1002/zaac.19562880112

Preparation of Lutetium Nitride by Direct Nitridation
journal, March 2004

  • Suehiro, Takayuki; Hirosaki, Naoto; Yamamoto, Yoshinobu
  • Journal of Materials Research, Vol. 19, Issue 3
  • DOI: 10.1557/jmr.2004.19.3.959

An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity
journal, July 1995


Beyond the isotropic-model approximation in the theory of thermal conductivity
journal, April 1996


Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Ab initio theory of the lattice thermal conductivity in diamond
journal, September 2009


Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 x alloys from first principles
journal, November 2012


Nonmetallic crystals with high thermal conductivity
journal, January 1973


Thermal Expansion and Grüneisen Parameters of Amorphous Silicon: A Realistic Model Calculation
journal, September 1997


Lattice thermal conductivity of silicon from empirical interatomic potentials
journal, July 2005


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


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


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


Ab initio molecular dynamics for open-shell transition metals
journal, November 1993


Projector augmented-wave method
journal, December 1994


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

First principles phonon calculations in materials science
journal, November 2015


Thermal conductivity of diamond nanowires from first principles
journal, May 2012


ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study
journal, June 2007

  • Isaev, E. I.; Simak, S. I.; Abrikosov, I. A.
  • Journal of Applied Physics, Vol. 101, Issue 12
  • DOI: 10.1063/1.2747230

Thermal conductivity of (Zr,W)N/ScN metal/semiconductor multilayers and superlattices
journal, January 2009

  • Rawat, Vijay; Koh, Yee Kan; Cahill, David G.
  • Journal of Applied Physics, Vol. 105, Issue 2
  • DOI: 10.1063/1.3065092

Thermoelectric properties of epitaxial ScN films deposited by reactive magnetron sputtering onto MgO(001) substrates
journal, April 2013

  • Burmistrova, Polina V.; Maassen, Jesse; Favaloro, Tela
  • Journal of Applied Physics, Vol. 113, Issue 15
  • DOI: 10.1063/1.4801886

Thermal Conductivity and Large Isotope Effect in GaN from First Principles
journal, August 2012


First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013


Phonon-isotope scattering and thermal conductivity in materials with a large isotope effect: A first-principles study
journal, October 2013


Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

  • Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4525

Optic phonon bandwidth and lattice thermal conductivity: The case of L i 2 X ( X = O , S, Se, Te)
journal, June 2016


The first principles study on boron bismuth compound
journal, May 2007


Electronic and optical properties of BBi and AlBi: Hybrid (YS-PBE0) function
journal, February 2015