DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Peierls-like distortion drives anion ordering in rutile TiOF

Journal Article · · Physical Review Materials

Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
2356869
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Vol. 8 Journal Issue: 5; ISSN 2475-9953
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (36)

Generalized Gradient Approximation Made Simple journal October 1996
Anion order in perovskite oxynitrides journal November 2010
The metal‐insulator transitions of VO 2 : A band theoretical approach journal October 2002
Multiferroism in Iron-Based Oxyfluoride Perovskites journal August 2018
Structural instability of the rutile compounds and its relevance to the metal–insulator transition of VO2 journal May 2015
Anion order in oxysulfide perovskites: origins and implications journal June 2020
An Electron Diffraction and Crystal Chemical Investigation of Oxygen/Fluorine Ordering in Rutile-Type Iron Oxyfluoride, FeOF journal December 2000
Carrier-induced metal-insulator transition in trirutile MgTa2O6 journal July 2022
The metal-insulator transition of NbO 2 : An embedded Peierls instability journal June 2002
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions journal May 2019
Correlation induced half-metallicity in a ferromagnetic single-layered compound: Sr 2 CoO 4 journal January 2010
Electrical nonlinearity in colossal magnetoresistance manganite films: Relevance of correlated polarons journal April 2009
Structural Diversity from Anion Order in Heteroanionic Materials journal April 2018
Oxides Which Show a Metal-to-Insulator Transition at the Neel Temperature journal July 1959
Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation journal September 2020
Function of Tetrahedral ZnS 3 O Building Blocks in the Formation of SrZn 2 S 2 O: A Phase Matchable Polar Oxysulfide with a Large Second Harmonic Generation Response journal August 2018
Anion-polarisation-directed short-range-order in antiperovskite Li2FeSO journal January 2023
Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite journal March 2012
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Algorithm for generating derivative structures journal June 2008
Toward a theory of high-temperature superconductivity in the antiferromagnetically correlated cuprate oxides journal December 1991
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal January 1998
Preparation of first-row transition metal oxyfluorides of the composition MOF journal September 1967
Local anionic ordering and anisotropic displacement in dielectric perovskite SrTaO2N journal January 2011
Experimental and theoretical methods to study structural phase transition mechanisms in K3WO3F3 oxyfluoride journal October 2014
Correlation-assisted phonon softening and the orbital-selective Peierls transition in VO 2 journal May 2013
Heteroanionic Materials by Design: Progress Toward Targeted Properties journal March 2019
Impact of mixed anion ordered state on the magnetic ground states of S=1/2 square-lattice quantum spin antiferromagnets, Sr2NiO3Cl and Sr2NiO3F journal November 2022
Electronic properties of bulk and thin film SrRuO 3 : Search for the metal-insulator transition journal October 2008
AB2X6 Compounds and the Stabilization of Trirutile Oxides journal June 2021
Possible ferroelectricity in perovskite oxynitride SrTaO2N epitaxial thin films journal May 2014
The mechanism of the displacive phase transition in vanadium dioxide journal March 2008
High pressure synthesis, crystal growth and magnetic properties of TiOF journal June 2018
Classification of chemical bonds based on topological analysis of electron localization functions journal October 1994
Electrical switching and Mott transition in VO 2 journal September 2000