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Tunability of Structure, Polarization, and Band Gap of High T C Organic–Inorganic Ferroelectrics by Hydrostatic Pressure: First-Principles Study

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [2];  [2]
  1. Department of Physics, University of South Florida, Tampa, Florida 33620, United States; Glass and Advanced Materials Division, Bhabha Atomic Research Centre, Mumbai 400 085, India
  2. Department of Physics, University of South Florida, Tampa, Florida 33620, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of South Florida, Tampa, FL (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0005245
OSTI ID:
1850902
Journal Information:
Journal of Physical Chemistry. C, Vol. 125, Issue 29; ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (47)

Chemically diverse and multifunctional hybrid organic–inorganic perovskites February 2017
Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design March 2016
A Potential Sn-Based Hybrid Perovskite Ferroelectric Semiconductor January 2020
Two-Dimensional Layered Perovskite Ferroelectric with Giant Piezoelectric Voltage Coefficient December 2019
An organic-inorganic perovskite ferroelectric with large piezoelectric response July 2017
Large Piezoelectric Response in Hybrid Rare-Earth Double Perovskite Relaxor Ferroelectrics May 2020
Large Piezoelectric Effect in a Lead-Free Molecular Ferroelectric Thin Film November 2017
Competitive Halogen Bond in the Molecular Ferroelectric with Large Piezoelectric Response February 2018
A molecular perovskite solid solution with piezoelectricity stronger than lead zirconate titanate March 2019
Large Electrostrictive Coefficient in a Two-Dimensional Hybrid Perovskite Ferroelectric January 2021
High-Temperature Ferroelectricity and Photoluminescence in a Hybrid Organic–Inorganic Compound: (3-Pyrrolinium)MnCl 3 September 2015
Raman and IR Studies of Pressure- and Temperature-Induced Phase Transitions in [(CH 2 ) 3 NH 2 ][Zn(HCOO) 3 ] November 2014
Temperature- and Pressure-Induced Phase Transitions in the Metal Formate Framework of [ND 4 ][Zn(DCOO) 3 ] and [NH 4 ][Zn(HCOO) 3 ] August 2014
Temperature- and pressure-induced phase transitions in the niccolite-type formate framework of [H 3 N(CH 3 ) 4 NH 3 ][Mn 2 (HCOO) 6 ] January 2016
Growth of centimeter-sized [(CH 3 ) 2 NH 2 ][Mn(HCOO) 3 ] hybrid formate perovskite single crystals and Raman evidence of pressure-induced phase transitions January 2017
Phase Transitions of Formamidinium Lead Iodide Perovskite under Pressure September 2018
Pressure-Induced Metallization of the Halide Perovskite (CH 3 NH 3 )PbI 3 March 2017
Locking of Methylammonium by Pressure-Enhanced H-Bonding in (CH 3 NH 3 )PbBr 3 Hybrid Perovskite December 2017
Photovoltaic Hybrid Perovskites under Pressure May 2017
Isothermal pressure-derived metastable states in 2D hybrid perovskites showing enduring bandgap narrowing July 2018
Highly tunable properties in pressure-treated two-dimensional Dion–Jacobson perovskites June 2020
Pressure-induced reversible framework rearrangement and increased polarization in the polar [NH 4 ][Cd(HCOO) 3 ] hybrid perovskite January 2019
A New Playground for Organic–Inorganic Hybrids: Barocaloric Materials for Pressure-Induced Solid-State Cooling September 2017
Giant barocaloric effect in the ferroic organic-inorganic hybrid [TPrA][Mn(dca)3] perovskite under easily accessible pressures June 2017
Giant barocaloric tunability in [(CH 3 CH 2 CH 2 ) 4 N]Cd[N(CN) 2 ] 3 hybrid perovskite January 2018
Tunable spin textures in polar antiferromagnetic hybrid organic–inorganic perovskites by electric and magnetic fields July 2020
Phase Switching as the Origin of Large Piezoelectric Response in Organic-Inorganic Perovskites: A First-Principles Study November 2020
Mechanical and acoustic properties of a hybrid organic–inorganic perovskite, TMCM-CdCl 3 , with large piezoelectricity October 2020
Generalized Gradient Approximation Made Simple October 1996
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces April 2008
More accurate generalized gradient approximation for solids June 2006
Semiempirical GGA-type density functional constructed with a long-range dispersion correction January 2006
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu April 2010
Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional March 2007
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials September 2009
Advanced capabilities for materials modelling with Quantum ESPRESSO October 2017
Projector augmented-wave method December 1994
Optimized norm-conserving Vanderbilt pseudopotentials August 2013
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table May 2018
Pseudopotentials periodic table: From H to Pu December 2014
Canonical sampling through velocity rescaling January 2007
Structural, Electrical, and Electromechanical Properties of Inverse Hybrid Perovskites from First-Principles: The Case of (CH 3 NH 3 ) 3 OI April 2021
Observation of the Wigner-Huntington transition to metallic hydrogen January 2017
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system August 2015
Transparent dense sodium March 2009
High Pressure Electrides: A Predictive Chemical and Physical Theory February 2014
Pressure‐Tuneable Visible‐Range Band Gap in the Ionic Spinel Tin Nitride September 2018

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