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Title: Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1429560
Grant/Contract Number:  
SC0012575
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 9; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Shahi, Chandra, Sun, Jianwei, and Perdew, John P. Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.094111.
Shahi, Chandra, Sun, Jianwei, & Perdew, John P. Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional. United States. https://doi.org/10.1103/PhysRevB.97.094111
Shahi, Chandra, Sun, Jianwei, and Perdew, John P. Mon . "Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional". United States. https://doi.org/10.1103/PhysRevB.97.094111.
@article{osti_1429560,
title = {Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional},
author = {Shahi, Chandra and Sun, Jianwei and Perdew, John P.},
abstractNote = {},
doi = {10.1103/PhysRevB.97.094111},
journal = {Physical Review B},
number = 9,
volume = 97,
place = {United States},
year = {Mon Mar 26 00:00:00 EDT 2018},
month = {Mon Mar 26 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.97.094111

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Cited by: 38 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

The instability of the cinnabar phase of ZnS under high pressure
journal, June 1998


Pressure‐induced rocksalt phase of aluminum nitride: A metastable structure at ambient condition
journal, June 1993

  • Xia, Qing; Xia, Hui; Ruoff, Arthur L.
  • Journal of Applied Physics, Vol. 73, Issue 12
  • DOI: 10.1063/1.353435

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
journal, May 2016


Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation
journal, May 2013


Theoretical study of the high-pressure phase stability of GaP, InP, and InAs
journal, April 1997


First-principles study of the structural properties of Sn under pressure
journal, September 1991


High-density phases of ZnO: Structural and compressive parameters
journal, December 1998


High-pressure phases of group-IV, III–V, and II–VI compounds
journal, July 2003


Theoretical study of the relative stability of structural phases in group-III nitrides at high pressures
journal, December 2000


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


Pressure-induced phase transition in SiC
journal, October 1993


Density-functional calculations of the structural properties of tin under pressure
journal, September 1993


Pressure evolution of the cinnabar phase of HgTe
journal, April 1995


AlX (X = As, P, Sb) Compounds under Pressure
journal, January 1999


Jacob’s ladder of density functional approximations for the exchange-correlation energy
conference, January 2001

  • Perdew, John P.
  • Density functional theory and its application to materials, AIP Conference Proceedings
  • DOI: 10.1063/1.1390175

Temperature and Dynamical Effects on the High-Pressure Cubic-Diamond ? ?-Tin Phase Transition in Si and Ge
journal, January 1999


Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
journal, June 1980


New Crystal Structure of Indium Nitride: a Pressure-Induced Rocksalt Phase
journal, February 1994


The Compressibility of Media under Extreme Pressures
journal, September 1944

  • Murnaghan, F. D.
  • Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
  • DOI: 10.1073/pnas.30.9.244

Shock induced transition stresses for zinc sulfide and zinc selenide
journal, July 1982

  • Gust, W. H.
  • Journal of Applied Physics, Vol. 53, Issue 7
  • DOI: 10.1063/1.331315

Quantum Monte Carlo study of pressure-induced B 3 B 1 phase transition in GaAs
journal, September 2012


First-principles study of the phase transition of HgS from cinnabar to rocksalt structure under high pressure
journal, November 2005


Equations of state and optical properties of the high pressure phase of zinc sulfide
journal, January 1991

  • Zhou, Yanhua; Campbell, Andrew J.; Heinz, Dion L.
  • Journal of Physics and Chemistry of Solids, Vol. 52, Issue 6
  • DOI: 10.1016/0022-3697(91)90080-J

Nonexistence of the Diatomic β -Tin Structure
journal, November 1997


High pressure study of AlP: Transformation to a metallic NiAs phase
journal, December 1994

  • Greene, Raymond G.; Luo, Huan; Ruoff, Arthur L.
  • Journal of Applied Physics, Vol. 76, Issue 11
  • DOI: 10.1063/1.358015

Structural studies of III–V and group IV semiconductors at high pressure
journal, March 1995

  • Nelmes, R. J.; McMahon, M. I.; Wright, N. G.
  • Journal of Physics and Chemistry of Solids, Vol. 56, Issue 3-4
  • DOI: 10.1016/0022-3697(94)00236-3

The Cmcm structure as a stable phase of binary compounds: application to GaAs-II
journal, April 1996


Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005


Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

In situ XAFS Investigation on Zincblende ZnS up to 31.7 GPa
journal, April 2013


High-pressure phase transition and equation of state of lead to 238 GPa
journal, June 1990


Pressure-induced phase transition and metallization of solid ZnSe
journal, March 2009


Germanium at high pressures
journal, July 1986


Phase transformation of AlAs to NiAs structure at high pressure
journal, March 1994


Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects
journal, September 2006


Observation of a Cinnabar Phase in GaAs at High Pressure
journal, May 1997


"Hidden" High-to-Low Cristobalite Type Transition in HgSe and HgTe at High Pressure
journal, August 1996


Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP)
journal, January 2010


Theory of high-pressure phases of Pb
journal, January 1991


Ab initio theory and modeling of water
journal, September 2017

  • Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 41
  • DOI: 10.1073/pnas.1712499114

High-pressure structure of gallium nitride: Wurtzite-to-rocksalt phase transition
journal, May 1993


Structural phase transitions in GaAs to 108 GPa
journal, January 1989

  • Weir, Samuel T.; Vohra, Yogesh K.; Vanderborgh, Craig A.
  • Physical Review B, Vol. 39, Issue 2
  • DOI: 10.1103/PhysRevB.39.1280

Pressure-induced metallization of ZnSe
journal, February 1995


Theoretical study of high-pressure phases of tin
journal, April 1991

  • Corkill, Jennifer L.; Garca, Alberto; Cohen, Marvin L.
  • Physical Review B, Vol. 43, Issue 11
  • DOI: 10.1103/PhysRevB.43.9251

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
journal, October 2017

  • Patra, Abhirup; Bates, Jefferson E.; Sun, Jianwei
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 44
  • DOI: 10.1073/pnas.1713320114

Raman scattering and x-ray-absorption spectroscopy in gallium nitride under high pressure
journal, January 1992

  • Perlin, Piotr; Jauberthie-Carillon, Claude; Itie, Jean Paul
  • Physical Review B, Vol. 45, Issue 1
  • DOI: 10.1103/PhysRevB.45.83

X-ray observation of the structural phase transition of aluminum nitride under high pressure
journal, May 1992


ZnTe at high pressure: X-ray-absorption spectroscopy and x-ray-diffraction studies
journal, September 1993


Electrical properties and phase transition of CdTe under high pressure
journal, September 2007


Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation
journal, July 2017


New phase boundary and high-pressure thermoelasticity of ZnO
journal, August 2000


High pressure-induced phase transitions in CdS up to 1 Mbar
journal, February 2013

  • Li, Yanchun; Zhang, Xiaona; Li, Hui
  • Journal of Applied Physics, Vol. 113, Issue 8
  • DOI: 10.1063/1.4792233

Pressure induced phase transition in ZnS
journal, August 2006

  • Chen, Xiang-Rong; Li, Xiao-Feng; Cai, Ling-Cang
  • Solid State Communications, Vol. 139, Issue 5
  • DOI: 10.1016/j.ssc.2006.05.043

LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO
journal, July 2000


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


Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX ( X = S, Se, Te)
journal, June 2010

  • Jia-Jin, Tan; Guang-Fu, Ji; Xiang-Rong, Chen
  • Communications in Theoretical Physics, Vol. 53, Issue 6
  • DOI: 10.1088/0253-6102/53/6/34

Equation of state of InP to 19 GPa
journal, May 1987


Density Functionals that Recognize Covalent, Metallic, and Weak Bonds
journal, September 2013


A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
journal, January 2017

  • Goerigk, Lars; Hansen, Andreas; Bauer, Christoph
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 48
  • DOI: 10.1039/C7CP04913G

Ab initio calculations of the pressure-induced structural phase transitionsfor four II-VI compounds
journal, May 1997


Observation of a high-pressure cinnabar phase in CdTe
journal, July 1993


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Theoretical study of pressure-driven phase transitions in HgSe and HgTe
journal, March 2011


Theoretical study on the high-pressure phase transformation in ZnSe
journal, August 1995


High Pressure Phases of Some Compounds of Groups II-VI
journal, November 1963


AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012


Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Diffraction studies of the high pressure phases of GaAs and GaP
journal, September 1982

  • Baublitz, M.; Ruoff, A. L.
  • Journal of Applied Physics, Vol. 53, Issue 9
  • DOI: 10.1063/1.331530

Structural properties of III-V zinc-blende semiconductors under pressure
journal, September 1983


High pressure structural study of AlSb to 50 GPa
journal, March 1995

  • Greene, Raymond G.; Luo, Huan; Ghandehari, Kouros
  • Journal of Physics and Chemistry of Solids, Vol. 56, Issue 3-4
  • DOI: 10.1016/0022-3697(94)00231-2

Stability of the wurtzite-type structure under high pressure: GaN and InN
journal, January 1994

  • Ueno, Masaki; Yoshida, Minoru; Onodera, Akifumi
  • Physical Review B, Vol. 49, Issue 1
  • DOI: 10.1103/PhysRevB.49.14

Application of generalized gradient approximations: The diamond–β-tin phase transition in Si and Ge
journal, July 1995


Matplotlib: A 2D Graphics Environment
journal, January 2007


Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


High-pressure phase transitions and equation of state of the III-V compound InAs up to 27 GPa
journal, June 1985

  • Vohra, Yogesh K.; Weir, Samuel T.; Ruoff, Arthur L.
  • Physical Review B, Vol. 31, Issue 11
  • DOI: 10.1103/PhysRevB.31.7344

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
journal, October 2016


GaP at ultrahigh pressure
journal, August 1984


Equation of state of the rocksalt phase of III–V nitrides to 72 GPa or higher
journal, December 1997

  • Uehara, Shinji; Masamoto, Taketoshi; Onodera, Akifumi
  • Journal of Physics and Chemistry of Solids, Vol. 58, Issue 12
  • DOI: 10.1016/S0022-3697(97)00150-9

Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures
journal, May 1996


Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides
journal, September 2017


Testing density functionals for structural phase transitions of solids under pressure: Si, SiO 2 , and Zr
journal, November 2013


The electrical properties of HgTe and HgSe under very high pressure
journal, January 1982


Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites
journal, October 2017


Pressure-dependent properties of SiC polytypes
journal, May 1996