Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl6

Pilania, G.; Uberuaga, B. P.

doi:10.1063/1.4915938

Title: Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl₆

Abstract

Here, we investigate the electronic structure, energetics of cation ordering, and effect of biaxial strain on double perovskite CsRbCaZnCl₆ using first-principles calculations based on density functional theory. The two constituents (i.e., CsCaCl₃ and RbZnCl₃) forming the double perovskite exhibit a stark contrast. While CsCaCl₃ is known to exist in a cubic perovskite structure and does not show any epitaxial strain induced phase transitions within an experimentally accessible range of compressive strains, RbZnCl₃ is thermodynamically unstable in the perovskite phase and exhibits ultra-sensitive response at small epitaxial strains if constrained in the perovskite phase. We show that combining the two compositions in a double perovskite structure not only improves overall stability but also the strain-polarization coupling of the material. Our calculations predict a ground state with P4/nmm space group for the double perovskite, where A-site cations (i.e., Cs and Rb) are layer-ordered and B-site cations (i.e., Ca and Zn) prefer a rocksalt type ordering. The electronic structure and bandgap in this system are shown to be quite sensitive to the B-site cation ordering and is minimally affected by the ordering of A-site cations. We find that at experimentally accessible compressive strains CsRbCaZnCl₆ can be phase transformed from its paraelectric ground statemore »« less

Authors:

Pilania, G. ^[1]; Uberuaga, B. P. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Thu Mar 19 00:00:00 EDT 2015

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1233193

Report Number(s):: LA-UR-14-29312
Journal ID: ISSN 0021-8979; JAPIAU

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 117; Journal Issue: 11; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; perovskite halide; epitaxial strain; rational design

Citation Formats


                    Pilania, G., and Uberuaga, B. P. Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl6.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4915938.

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                    Pilania, G., & Uberuaga, B. P. Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl6.  United States.  https://doi.org/10.1063/1.4915938

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                    Pilania, G., and Uberuaga, B. P. Thu .  
"Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl6".  United States.  https://doi.org/10.1063/1.4915938.  https://www.osti.gov/servlets/purl/1233193.

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@article{osti_1233193,

  title        = {Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl6},

  author       = {Pilania, G. and Uberuaga, B. P.},

  abstractNote = {Here, we investigate the electronic structure, energetics of cation ordering, and effect of biaxial strain on double perovskite CsRbCaZnCl6 using first-principles calculations based on density functional theory. The two constituents (i.e., CsCaCl3 and RbZnCl3) forming the double perovskite exhibit a stark contrast. While CsCaCl3 is known to exist in a cubic perovskite structure and does not show any epitaxial strain induced phase transitions within an experimentally accessible range of compressive strains, RbZnCl3 is thermodynamically unstable in the perovskite phase and exhibits ultra-sensitive response at small epitaxial strains if constrained in the perovskite phase. We show that combining the two compositions in a double perovskite structure not only improves overall stability but also the strain-polarization coupling of the material. Our calculations predict a ground state with P4/nmm space group for the double perovskite, where A-site cations (i.e., Cs and Rb) are layer-ordered and B-site cations (i.e., Ca and Zn) prefer a rocksalt type ordering. The electronic structure and bandgap in this system are shown to be quite sensitive to the B-site cation ordering and is minimally affected by the ordering of A-site cations. We find that at experimentally accessible compressive strains CsRbCaZnCl6 can be phase transformed from its paraelectric ground state to an antiferroelectric state, where Zn atoms contribute predominantly to the polarization. Furthermore, both energy difference and activation barrier for a transformation between this antiferroelectric state and the corresponding ferroelectric configuration are predicted to be small. As a result, the computational approach presented here opens a new pathway towards a rational design of novel double perovskites with improved strain response and functionalities.},

  doi          = {10.1063/1.4915938},

  journal      = {Journal of Applied Physics},

  number       = 11,

  volume       = 117,

  place        = {United States},

  year         = {Thu Mar 19 00:00:00 EDT 2015},

  month        = {Thu Mar 19 00:00:00 EDT 2015}

}

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Electron microscopic studies of the antiferroelectric phase in Sr{sub 0.60}Ca{sub 0.40}TiO{sub 3} ceramic

Journal Article Anwar, Shahid ; Lalla, N.P. - Journal of Solid State Chemistry

The structural variants and their coexistence across the antiferroelectric phase transition in Sr{sub 0.60}Ca{sub 0.40}TiO{sub 3} ceramic has been studied through transmission electron microscopy (TEM) at room temperature and {approx}100 deg. C. A clear evidence of the presence of superlattice reflections, corresponding to the cell doubling along the c-axis of Pbnm (or b-axis along Pnma), occurring during paraelectric to antiferroelectric transition, has been obtained through selected area electron diffraction, convergent beam electron diffraction and lattice-resolution imaging. Coexistence of the Pbnm and Pbcm phases at room temperature has been observed and attributed to the strain/disorder-induced broadening of the first-order antiferroelectric phasemore »« less
https://doi.org/10.1016/j.jssc.2008.02.004

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Title: Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl₆

Chemical Structures and Performance of Perovskite Oxides
journal, July 2001

The perovskite structure—a review of its role in ceramic science and technology
journal, November 2000

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journal, March 2010

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journal, February 2010

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journal, November 2000

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journal, June 2011

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journal, July 2014

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journal, November 2007

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journal, August 2006

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journal, July 2014

Crystal Chemistry of Complex Perovskites: New Cation-Ordered Dielectric Oxides
journal, August 2008

Synthesis and Characterization of New AA ′ B WO ₆ Perovskites Exhibiting Simultaneous Ordering of A -Site and B -Site Cations
journal, December 2007

Ordered double perovskites – a group-theoretical analysis
journal, July 2003

B-cation arrangements in double perovskites
journal, January 1993

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journal, April 2006

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journal, January 2010

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journal, July 2003

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journal, December 2004

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journal, October 2003

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journal, March 2004

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journal, January 1994

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journal, May 2004

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journal, March 1997

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journal, January 1997

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journal, June 2009

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journal, August 2007

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journal, January 1992

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journal, August 2002

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journal, January 2008

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journal, November 2004

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journal, December 2006

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journal, July 2005

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journal, June 2009

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journal, May 2010

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journal, July 2009

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journal, October 2010

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journal, March 2014

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journal, June 1985

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journal, January 2004

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journal, September 2014

Electronic Structure
book, January 2004

Generalized Gradient Approximation Made Simple
journal, October 1996

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Projector augmented-wave method
journal, December 1994

Special points for Brillouin-zone integrations
journal, June 1976

Effect of Mechanical Boundary Conditions on Phase Diagrams of Epitaxial Ferroelectric Thin Films
journal, March 1998

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journal, October 2005

Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO $_{3}$ from first principles
journal, November 2013

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

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journal, April 1997

Theory of polarization of crystalline solids
journal, January 1993

Electric polarization as a bulk quantity and its relation to surface charge
journal, August 1993

Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994

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journal, May 2004

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journal, November 1972

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures
journal, February 2012

Computational screening of perovskite metal oxides for optimal solar light capture
journal, January 2012

Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting
journal, January 2013

Stability and bandgaps of layered perovskites for one- and two-photon water splitting
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journal, May 1985

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journal, January 2013

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