Hamiltonians and order parameters for crystals of orientable molecules

doi:10.1103/PhysRevB.98.094105

Title: Hamiltonians and order parameters for crystals of orientable molecules

Authors:: Thomas, John C.; Bechtel, Jonathon S.; Van der Ven, Anton

Publication Date:: 2018-09-13

Sponsoring Org.:: USDOE

OSTI Identifier:: 1470586

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 98 Journal Issue: 9; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Thomas, John C., Bechtel, Jonathon S., and Van der Ven, Anton. Hamiltonians and order parameters for crystals of orientable molecules.  United States: N. p., 2018. 
        Web.  doi:10.1103/PhysRevB.98.094105.

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                    Thomas, John C., Bechtel, Jonathon S., & Van der Ven, Anton. Hamiltonians and order parameters for crystals of orientable molecules.  United States.  doi:10.1103/PhysRevB.98.094105.

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                    Thomas, John C., Bechtel, Jonathon S., and Van der Ven, Anton. Thu .  
        "Hamiltonians and order parameters for crystals of orientable molecules".  United States.  doi:10.1103/PhysRevB.98.094105.

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@article{osti_1470586,

  title        = {Hamiltonians and order parameters for crystals of orientable molecules},

  author       = {Thomas, John C. and Bechtel, Jonathon S. and Van der Ven, Anton},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.98.094105},

  journal      = {Physical Review B},

  number       = 9,

  volume       = 98,

  place        = {United States},

  year         = {2018},

  month        = {9}

}

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DOI: 10.1103/PhysRevB.98.094105

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Title: Hamiltonians and order parameters for crystals of orientable molecules

Citation Formats

The Renaissance of Halide Perovskites and Their Evolution as Emerging Semiconductors journal, September 2015

Rotational dynamics of organic cations in the CH 3 NH 3 PbI 3 perovskite journal, January 2015

Linking the electronic structure of solids to their thermodynamic and kinetic properties journal, March 2010

A solution for the best rotation to relate two sets of vectors journal, September 1976

First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO 3 journal, September 1995

Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First-Principles journal, June 2016

Improved Understanding of the Electronic and Energetic Landscapes of Perovskite Solar Cells: High Local Charge Carrier Mobility, Reduced Recombination, and Extremely Shallow Traps journal, September 2014

Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance journal, March 2014

First-Principles Statistical Mechanics of Multicomponent Crystals journal, July 2018

Interface engineering of highly efficient perovskite solar cells journal, July 2014

Molecular Motions and Phase Transitions in Solid CH3NH3PbX3 (X = C1, Br, I) as Studied by NMR and NQR journal, January 1991

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange journal, May 2015

Finite-size scaling study of the three-dimensional classical XY model journal, November 1989

Generalized cluster description of multicomponent systems journal, November 1984

Matrix representation of quaternions journal, March 2003

Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber journal, October 2013

Halide Perovskites: Poor Man's High-Performance Semiconductors journal, May 2016

Bright light-emitting diodes based on organometal halide perovskite journal, August 2014

Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells journal, July 2014

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites journal, October 2012

Structural Study on Cubic–Tetragonal Transition of CH 3 NH 3 PbI 3 journal, July 2002

Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites journal, November 2017

Effective interactions between the N − H bond orientations in lithium imide and a proposed ground-state structure journal, October 2006

Organic Cations Might Not Be Essential to the Remarkable Properties of Band Edge Carriers in Lead Halide Perovskites journal, October 2016

Parametrization of the magnetic energy at the atomic level journal, December 2005

Cluster expansions and the configurational energy of alloys journal, November 1993

The effect of lattice vibrations on substitutional alloy thermodynamics journal, January 2002

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles journal, December 2013

High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites journal, December 2013

Electron-hole diffusion lengths > 175 μm in solution-grown CH 3 NH 3 PbI 3 single crystals journal, January 2015

Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities journal, December 2014

Phase Transitions in BaTi O 3 from First Principles journal, September 1994

Ueber die Theorie der algebraischen Formen journal, December 1890

Statistics of Two-Dimensional Lattices with Four Components journal, September 1943

The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials journal, October 2017

Thermodynamics of the Zr-O system from first-principles calculations journal, September 2013

Methylammonium Cation Dynamics in Methylammonium Lead Halide Perovskites: A Solid-State NMR Perspective journal, February 2018

Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K journal, January 2015

Beitrag zur Theorie des Ferromagnetismus journal, February 1925

Angular Momentum: Understanding Spatial Aspects in chemistry and Physics. VonR. N. Zare. Wiley, New York 1988. XI, 349 S., geb., $ 39.95. – ISBN 0-471-85892-7 journal, July 1989

Some generalized order-disorder transformations journal, January 1952

Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites journal, August 2015

The Renaissance of Halide Perovskites and Their Evolution as Emerging Semiconductors
journal, September 2015

Rotational dynamics of organic cations in the CH ₃ NH ₃ PbI ₃ perovskite
journal, January 2015

Linking the electronic structure of solids to their thermodynamic and kinetic properties
journal, March 2010

A solution for the best rotation to relate two sets of vectors
journal, September 1976

First-principles theory of ferroelectric phase transitions for perovskites: The case of ${BaTiO}_{3}$
journal, September 1995

Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First-Principles
journal, June 2016

Improved Understanding of the Electronic and Energetic Landscapes of Perovskite Solar Cells: High Local Charge Carrier Mobility, Reduced Recombination, and Extremely Shallow Traps
journal, September 2014

Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance
journal, March 2014

First-Principles Statistical Mechanics of Multicomponent Crystals
journal, July 2018

Interface engineering of highly efficient perovskite solar cells
journal, July 2014

Molecular Motions and Phase Transitions in Solid CH₃NH₃PbX₃ (X = C1, Br, I) as Studied by NMR and NQR
journal, January 1991

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange
journal, May 2015

Finite-size scaling study of the three-dimensional classical XY model
journal, November 1989

Generalized cluster description of multicomponent systems
journal, November 1984

Matrix representation of quaternions
journal, March 2003

Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
journal, October 2013

Halide Perovskites: Poor Man's High-Performance Semiconductors
journal, May 2016

Bright light-emitting diodes based on organometal halide perovskite
journal, August 2014

Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells
journal, July 2014

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
journal, October 2012

Structural Study on Cubic–Tetragonal Transition of CH ₃ NH ₃ PbI ₃
journal, July 2002

Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites
journal, November 2017

Effective interactions between the $N − H$ bond orientations in lithium imide and a proposed ground-state structure
journal, October 2006

Organic Cations Might Not Be Essential to the Remarkable Properties of Band Edge Carriers in Lead Halide Perovskites
journal, October 2016

Parametrization of the magnetic energy at the atomic level
journal, December 2005

Cluster expansions and the configurational energy of alloys
journal, November 1993

The effect of lattice vibrations on substitutional alloy thermodynamics
journal, January 2002

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles
journal, December 2013

High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites
journal, December 2013

Electron-hole diffusion lengths > 175 μm in solution-grown CH ₃ NH ₃ PbI ₃ single crystals
journal, January 2015

Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities
journal, December 2014

Phase Transitions in BaTi $O_{3}$ from First Principles
journal, September 1994

Ueber die Theorie der algebraischen Formen
journal, December 1890

Statistics of Two-Dimensional Lattices with Four Components
journal, September 1943

The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials
journal, October 2017

Thermodynamics of the Zr-O system from first-principles calculations
journal, September 2013

Methylammonium Cation Dynamics in Methylammonium Lead Halide Perovskites: A Solid-State NMR Perspective
journal, February 2018

Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K
journal, January 2015

Beitrag zur Theorie des Ferromagnetismus
journal, February 1925

Angular Momentum: Understanding Spatial Aspects in chemistry and Physics. VonR. N. Zare. Wiley, New York 1988. XI, 349 S., geb., $ 39.95. – ISBN 0-471-85892-7
journal, July 1989

Some generalized order-disorder transformations
journal, January 1952

Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites
journal, August 2015