Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Phase diagram, structure, and electronic properties of (Ga 1 x Zn x )(N 1 x O x ) solid solutions from DFT-based simulations

Journal Article · · Physical Review B

Not Available

Sponsoring Organization:
USDOE
OSTI ID:
1100212
Alternate ID(s):
OSTI ID: 1019522
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 13 Vol. 83; ISSN 1098-0121; ISSN PRBMDO
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (34)

Order and Phase Stability in Alloys book January 1993
Generalized cluster description of multicomponent systems journal November 1984
Cluster Approach to Order-Disorder Transformations in Alloys book January 1994
Cross-validation as the objective function for variable-selection techniques journal June 2003
The alloy theoretic automated toolkit: A user guide journal December 2002
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit journal June 2009
Crystal structure and optical properties of (Ga1−xZnx)(N1−xOx) oxynitride photocatalyst (x=0.13) journal December 2005
GaN:ZnO Solid Solution as a Photocatalyst for Visible-Light-Driven Overall Water Splitting journal June 2005
Overall Water Splitting on (Ga 1 - x Zn x )(N 1 - x O x ) Solid Solution Photocatalyst:  Relationship between Physical Properties and Photocatalytic Activity journal November 2005
First-Principles Studies of the Structural and Electronic Properties of the (Ga 1 - x Zn x )(N 1 - x O x ) Solid Solution Photocatalyst journal March 2008
Origin of the Visible Light Absorption of GaN-Rich Ga 1− x Zn x N 1− x O x ( x = 0.125) Solid Solution journal September 2008
Preparation of (Ga 1− x Zn x )(N 1− x O x ) Photocatalysts from the Reaction of NH 3 with Ga 2 O 3 /ZnO and ZnGa 2 O 4 : In Situ Time-Resolved XRD and XAFS Studies journal February 2009
In Situ XRD Studies of ZnO/GaN Mixtures at High Pressure and High Temperature: Synthesis of Zn-Rich (Ga 1− x Zn x )(N 1− x O x ) Photocatalysts journal January 2010
Electronic Structure of (Ga 1− x Zn x )N 1− x O x Photocatalyst for Water Splitting by Hybrid Hartree-Fock Density Functional Theory Methods journal March 2010
Photocatalyst releasing hydrogen from water journal March 2006
Experimental visualization of covalent bonds and structural disorder in a gallium zinc oxynitride photocatalyst (Ga1−xZnx)(N1−xOx): origin of visible light absorption journal January 2010
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams journal July 2002
Density-functional theory applied to phase transformations in transition-metal alloys journal April 1983
Efficient cluster expansion for substitutional systems journal November 1992
Projector augmented-wave method journal December 1994
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal August 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Dilute nonisovalent (II-VI)-(III-V) semiconductor alloys: Monodoping, codoping, and cluster doping in ZnSe-GaAs journal September 2003
Algorithm for generating derivative structures journal June 2008
Electronic structure of ZnO:GaN compounds: Asymmetric bandgap engineering journal November 2008
Atomic and Electronic Structures of GaN / ZnO Alloys journal February 2010
Model for Configurational Thermodynamics in Ionic Systems journal March 1995
Generalized Gradient Approximation Made Simple journal October 1996
Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions journal June 2004
Model Selection Via Multifold Cross Validation journal March 1993
Automating first-principles phase diagram calculations journal August 2002
Linear Model Selection by Cross-Validation journal June 1993

Similar Records

Zn-induced spin dynamics in overdoped La 2 x Sr x Cu 1 y Zn y O 4
Journal Article · Mon Jan 16 23:00:00 EST 2012 · Physical Review B · OSTI ID:1098963

Phase diagram of Ba 1 x K x Fe 2 As 2
Journal Article · Mon May 07 00:00:00 EDT 2012 · Physical Review B · OSTI ID:1098891

Disorder-dependent superconducting phase diagram at high magnetic fields in Fe 1 + y Se x Te 1 x ( x 0.4 )
Journal Article · Sun Nov 20 23:00:00 EST 2011 · Physical Review B · OSTI ID:1101206

Related Subjects