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Peierls transition, ferroelectricity, and spin-singlet formation in monolayer VOI2

Journal Article · · Physical Review B
 [1];  [1];  [2];  [3];  [2]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
+ Show Author Affiliations
Using ab initio density functional theory and single-orbital Hubbard model calculations via the density matrix renormalization group method, we systematically studied the monolayer VOI2 with a 3d1 electronic configuration. Our phonon calculations indicate that the orthorhombic Pmm2 FE-II phase is the most likely ground state, involving a ferroelectric (FE) distortion along the a axis and V-V dimerization along the b axis. Specifically, the “pseudo Jahn-Teller” effect caused by the coupling between empty V (dxz/yz and d3z2-r2) and O 2p states is proposed as the mechanism that stabilizes the FE distortion from the paraelectric phase. Moreover, the half-filled metallic dxy band displays a Peierls instability along the b axis, inducing a V-V dimerization. Additionally, we found very short-range antiferromagnetic coupling along the V-V chain due to the formation of nearly decoupled spin singlets in the ground state.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1775201
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 12 Vol. 103; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (52)

Electron Localization in Solid-State Structures of the Elements: the Diamond Structure journal February 1992
wannier90: A tool for obtaining maximally-localised Wannier functions journal May 2008
The density matrix renormalization group for strongly correlated electron systems: A generic implementation journal September 2009
First principles phonon calculations in materials science journal November 2015
Charge Density Wave State Suppresses Ferromagnetic Ordering in VSe 2 Monolayers journal May 2019
Origin of ferroelectricity in perovskite oxides journal July 1992
Pressure-induced superconductivity in the iron-based ladder material BaFe2S3 journal July 2015
Axionic charge-density wave in the Weyl semimetal (TaSe4)2I journal October 2019
Electronic crystals: an experimental overview journal August 2012
Electronic structure studies of the differences in ferroelectric behavior of batio 3 and PbTiO 3 journal November 1992
Experiments on ladders reveal a complex interplay between a spin-gapped normal state and superconductivity journal November 1999
Recent ARPES experiments on quasi-1D bulk materials and artificial structures journal December 2008
Magnetic states of iron-based two-leg ladder tellurides journal November 2019
Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe 2 Te 3 journal April 2020
First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound ( TaSe 4 ) 2 I journal May 2020
Persistent polar distortions from covalent interactions in doped BaTiO 3 journal July 2020
Ferroelectricity and ferromagnetism in a VO I 2 monolayer: Role of the Dzyaloshinskii-Moriya interaction journal October 2020
Similarities and differences between nickelate and cuprate films grown on a SrTiO 3 substrate journal November 2020
Weakly coupled alternating S = 1 2 chains in the distorted honeycomb lattice compound Na 2 Cu 2 TeO 6 journal December 2020
Theory of polarization of crystalline solids journal January 1993
Ab initiomolecular dynamics for liquid metals journal January 1993
Density-matrix algorithms for quantum renormalization groups journal October 1993
Projector augmented-wave method journal December 1994
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
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites journal March 2000
Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb ( Zr 1 − x Ti x ) O 3 journal July 2000
Coexistence of magnetism and ferroelectricity in perovskites journal May 2002
Non- d 0 Mn-driven ferroelectricity in antiferromagnetic BaMnO 3 journal May 2009
Phonon-phonon interactions in transition metals journal September 2011
Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in the two-leg ladders A Fe 2 X 3 ( A = Ba , K ; X = S , Se ) journal March 2017
Interplay of magnetism and superconductivity in the compressed Fe-ladder compound BaFe 2 Se 3 journal June 2017
Sequential structural and antiferromagnetic transitions in BaFe 2 Se 3 under pressure journal January 2018
Meta-screening and permanence of polar distortion in metallized ferroelectrics journal February 2018
Two-dimensional ferromagnetic-ferroelectric multiferroics in violation of the d 0 rule journal May 2019
Ferroelectricity in an Ising Chain Magnet journal January 2008
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions journal August 2019
Electric-Field Switching of Magnetic Topological Charge in Type-I Multiferroics journal July 2020
Density matrix formulation for quantum renormalization groups journal November 1992
Quasi-one-dimensional ferroelectricity and piezoelectricity in WO X 4 halogens journal November 2019
Fermi liquid behavior and colossal magnetoresistance in layered MoOC l 2 journal April 2020
Correlated electrons in high-temperature superconductors journal July 1994
Macroscopic polarization in crystalline dielectrics: the geometric phase approach journal July 1994
Colloquium : The unexpected properties of alkali metal iron selenide superconductors journal May 2013
AMPLIMODES : symmetry-mode analysis on the Bilbao Crystallographic Server journal September 2009
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal October 2011
TaOI2: Eine zentrosymmetrische Variante der NbOI2-Struktur journal October 1995
The Peierls transition in low-dimensional electronic crystals journal December 2004
Mode crystallography of distorted structures journal July 2010
Surprises on the Way from One- to Two-Dimensional Quantum Magnets: The Ladder Materials journal February 1996
Superconductivity in the Ladder Material Sr 0.4 Ca 13.6 Cu 24 O 41.84 journal September 1996

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