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

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

Journal Article · · Physical Review B
; ;

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0012575
OSTI ID:
1470557
Journal Information:
Physical Review B, Vol. 97, Issue 9; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (93)

Generalized Gradient Approximation Made Simple journal October 1996
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
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
Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian journal February 2017
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
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
Shock induced transition stresses for zinc sulfide and zinc selenide journal July 1982
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
Nonexistence of the Diatomic β -Tin Structure journal November 1997
High pressure study of AlP: Transformation to a metallic NiAs phase journal December 1994
Structural studies of III–V and group IV semiconductors at high pressure journal March 1995
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
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
The high-pressure behaviour of CdSe up to 3 GPa and the orientation relations between its wurtzite- and NaCl-type modifications journal November 2005
Pressure-induced phase transition and metallization of solid ZnSe journal March 2009
Phase transformation in Si from semiconducting diamond to metallic β -Sn phase in QMC and DFT under hydrostatic and anisotropic stress journal July 2010
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
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
Pressure-induced metallization of ZnSe journal February 1995
Theoretical study of high-pressure phases of tin journal April 1991
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality journal October 2017
Raman scattering and x-ray-absorption spectroscopy in gallium nitride under high pressure journal January 1992
X-ray observation of the structural phase transition of aluminum nitride under high pressure journal May 1992
Crystal data for high-pressure phases of silicon journal October 1986
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
Pressure induced phase transition in ZnS journal August 2006
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
Equation of state of InP to 19 GPa journal May 1987
Density Functionals that Recognize Covalent, Metallic, and Weak Bonds journal September 2013
On the mechanism of the pressure-induced wurtzite- to NaCl-type phase transition in CdS: an X-ray diffraction study journal January 2005
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
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
Transformation mechanism for the pressure-induced phase transition in shocked CdS journal May 1999
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
Stability of the wurtzite-type structure under high pressure: GaN and InN journal January 1994
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
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
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

Similar Records

Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional
Journal Article · Mon Mar 26 00:00:00 EDT 2018 · Physical Review B · OSTI ID:1470557
Strain driven topological phase transitions in atomically thin films of group IV and V elements in the honeycomb structures
Journal Article · Wed Oct 01 00:00:00 EDT 2014 · New Journal of Physics · OSTI ID:1470557
+5 more
Strain driven topological phase transitions in atomically thin films of group IV and V elements in the honeycomb structures
Journal Article · Wed Oct 01 00:00:00 EDT 2014 · New Journal of Physics · OSTI ID:1470557
+5 more

Related Subjects

catalysis (heterogeneous)
solar (photovoltaic)
energy storage (including batteries and capacitors)
hydrogen and fuel cells
defects
mechanical behavior
materials and chemistry by design
synthesis (novel materials)