First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites

Jia, Ting; Zeng, Zhi; Lin, H. Q.; Duan, Yuhua; Ohodnicki, Paul

doi:10.1039/c7ra06542f

Title: First-principles study on the electronic, optical and thermodynamic properties of ABO₃ (A = La,Sr, B = Fe,Co) perovskites

Abstract

The electronic, optical and thermodynamic properties of ABO₃ (A = La,Sr, B = Fe,Co) perovskites are investigated using first-principles calculations. The obtained results indicate that SrCoO₃ and SrFeO₃ are metals, while LaCoO₃ and LaFeO₃ are insulators and all of them exhibit strong hybridization of the Fe/Co-3d and O-2p orbitals. By correlating the energy band structures with the peaks of the imaginary part of the dielectric function, we obtained the origin of each electron excitation to provide information about the active bands for the corresponding optical transitions observed in the experiment. Moreover, the Debye temperatures θ_D obtained from the phonon frequencies are comparable to the available data. In conclusion, the thermodynamic properties of the Helmholtz free energy F, entropy S, and constant-volume heat capacity C_v are investigated based on the phonon spectra.

Authors:

^[1]; Zeng, Zhi ^[2]; Lin, H. Q. ^[3];

^[4]; Ohodnicki, Paul ^[4]

Chinese Academy of Sciences, Hefei (People's Republic of China)
Chinese Academy of Sciences, Hefei (People's Republic of China); Univ. of Science and Technology of China, Hefei (People's Republic of China); Beijing Computational Science Research Center, Beijing (People's Republic of China)
Beijing Computational Science Research Center; Beijing 100084; P. R. China
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

Publication Date:: Tue Aug 08 00:00:00 EDT 2017

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research

Sponsoring Org.:: USDOE; National Science Foundation of China (NSFC)

OSTI Identifier:: 1404702

Report Number(s):: NETL-PUB-21288
Journal ID: ISSN 2046-2069; RSCACL

Grant/Contract Number:: 11534012; U1230202; 2012CB933702

Resource Type:: Accepted Manuscript

Journal Name:: RSC Advances

Additional Journal Information:: Journal Volume: 7; Journal Issue: 62; Journal ID: ISSN 2046-2069

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 01 COAL, LIGNITE, AND PEAT; 03 NATURAL GAS; 25 ENERGY STORAGE; 24 POWER TRANSMISSION AND DISTRIBUTION; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 54 ENVIRONMENTAL SCIENCES; optical and thermodynamic properties; ABO3 (A=La,Sr, B=Fe,Co) perovskites; density functional theory; ab initio thermodynamics

Citation Formats


                    Jia, Ting, Zeng, Zhi, Lin, H. Q., Duan, Yuhua, and Ohodnicki, Paul. First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites.  United States: N. p., 2017. 
Web.  doi:10.1039/c7ra06542f.

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                    Jia, Ting, Zeng, Zhi, Lin, H. Q., Duan, Yuhua, & Ohodnicki, Paul. First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites.  United States.  https://doi.org/10.1039/c7ra06542f

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                    Jia, Ting, Zeng, Zhi, Lin, H. Q., Duan, Yuhua, and Ohodnicki, Paul. Tue .  
"First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites".  United States.  https://doi.org/10.1039/c7ra06542f.  https://www.osti.gov/servlets/purl/1404702.

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@article{osti_1404702,

  title        = {First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites},

  author       = {Jia, Ting and Zeng, Zhi and Lin, H. Q. and Duan, Yuhua and Ohodnicki, Paul},

  abstractNote = {The electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites are investigated using first-principles calculations. The obtained results indicate that SrCoO3 and SrFeO3 are metals, while LaCoO3 and LaFeO3 are insulators and all of them exhibit strong hybridization of the Fe/Co-3d and O-2p orbitals. By correlating the energy band structures with the peaks of the imaginary part of the dielectric function, we obtained the origin of each electron excitation to provide information about the active bands for the corresponding optical transitions observed in the experiment. Moreover, the Debye temperatures θD obtained from the phonon frequencies are comparable to the available data. In conclusion, the thermodynamic properties of the Helmholtz free energy F, entropy S, and constant-volume heat capacity Cv are investigated based on the phonon spectra.},

  doi          = {10.1039/c7ra06542f},

  journal      = {RSC Advances},

  number       = 62,

  volume       = 7,

  place        = {United States},

  year         = {Tue Aug 08 00:00:00 EDT 2017},

  month        = {Tue Aug 08 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

Spray‐flame synthesis of La(Fe, Co)O ₃ nano‐perovskites from metal nitrates
journal, September 2019

Angel, Steven; Neises, Julian; Dreyer, Maik
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Enthalpy increments and redox thermodynamics of SrFeO3−δ
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Sereda, Vladimir; Sednev, Anton; Tsvetkov, Dmitry
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Title: First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A = La,Sr, B = Fe,Co) perovskites

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

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Electron-spectroscopy study of the semiconductor-metal transition in La 1 − x Sr x CoO 3 journal, October 1992

Recent progress in relaxor ferroelectrics with perovskite structure journal, January 2006

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A neutron diffraction study of LaCoO3 in the temperature range 4.2 < T < 1248 K journal, March 1986

Projector augmented-wave method journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Possibility for an intermediate-spin ground state in the charge-transfer material SrCoO 3 journal, May 1995

Spin State of Negative Charge-Transfer Material SrCoO 3 journal, September 2012

Band-structure and cluster-model calculations of LaCoO 3 in the low-spin phase journal, March 1994

Spin State Transition in LaCoO 3 Studied Using Soft X-ray Absorption Spectroscopy and Magnetic Circular Dichroism journal, October 2006

High temperature fiber-optic evanescent wave hydrogen sensors using La-doped SrTiO3 for SOFC applications journal, December 2015

Non-linear thermal evolution of the crystal structure and phase transitions of LaFeO3 investigated by high temperature X-ray diffraction journal, December 2012

Special points for Brillouin-zone integrations journal, June 1976

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Spin-State Transition in LaCoO 3 : Direct Neutron Spectroscopic Evidence of Excited Magnetic States journal, December 2006

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Heat capacities, order–disorder transitions, and thermodynamic properties of rare-earth orthoferrites and rare-earth iron garnets journal, January 2008

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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

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Lattice effects in magnetoresistive manganese perovskites journal, March 1998

Linear optical properties in the projector-augmented wave methodology journal, January 2006

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Physicochemical properties of rare earth perovskite oxides used as gas sensor material journal, April 1985

Electronic structure and temperature-induced paramagnetism in LaCoO 3 journal, February 1997

Complex vs Band Formation in Perovskite Oxides journal, March 1965

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles journal, October 2011

Variation of optical gaps in perovskite-type 3 d transition-metal oxides journal, December 1993

X-ray absorption of the negative charge-transfer material SrFe 1 − x Co x O 3 journal, April 2002

Heat capacity and thermodynamic properties of LaFeO3and LaCoO3fromT=13 K toT=1000 K journal, March 1998

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

Specific-heat evidence of strong electron correlations and thermoelectric properties of the ferromagnetic perovskite Sr Co O 3 − δ journal, November 2006

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Title: First-principles study on the electronic, optical and thermodynamic properties of ABO₃ (A = La,Sr, B = Fe,Co) perovskites

Generalized Gradient Approximation Made Simple
journal, October 1996

Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite
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Projector augmented-wave method
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Possibility for an intermediate-spin ground state in the charge-transfer material ${SrCoO}_{3}$
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Band-structure and cluster-model calculations of ${LaCoO}_{3}$ in the low-spin phase
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Spin State Transition in ${LaCoO}_{3}$ Studied Using Soft X-ray Absorption Spectroscopy and Magnetic Circular Dichroism
journal, October 2006

High temperature fiber-optic evanescent wave hydrogen sensors using La-doped SrTiO3 for SOFC applications
journal, December 2015

Non-linear thermal evolution of the crystal structure and phase transitions of LaFeO3 investigated by high temperature X-ray diffraction
journal, December 2012

Special points for Brillouin-zone integrations
journal, June 1976

First-Order Localized-Electron $⇆$ Collective-Electron Transition in LaCo $O_{3}$
journal, March 1967

Spin-State Transition in ${LaCoO}_{3}$ : Direct Neutron Spectroscopic Evidence of Excited Magnetic States
journal, December 2006

Electronic structure and magnetism of ${SrFeO}_{3}$ and ${SrCoO}_{3}$
journal, June 1991

Heat capacities, order–disorder transitions, and thermodynamic properties of rare-earth orthoferrites and rare-earth iron garnets
journal, January 2008

Band Theory for Ground-State Properties and Excitation Spectra of Perovskite $La M O_{3}$ ( $M =$ Mn, Fe, Co, Ni)
journal, August 1995

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Two Spin-State Transitions in LaCoO ₃
journal, January 1998

Intermediate-spin state and properties of ${LaCoO}_{3}$
journal, August 1996

Lattice effects in magnetoresistive manganese perovskites
journal, March 1998

Linear optical properties in the projector-augmented wave methodology
journal, January 2006

Low temperature Schottky anomalies in the specific heat of LaCoO3: Defect-stabilized finite spin states
journal, March 2009

LaCoO3 Revisited
journal, May 1995

Theoretical analysis of x-ray-absorption near-edge fine structure at the O and metal $K$ edges of LaFeO $_{3}$ and LaCoO $_{3}$
journal, July 1997

Physicochemical properties of rare earth perovskite oxides used as gas sensor material
journal, April 1985

Electronic structure and temperature-induced paramagnetism in ${LaCoO}_{3}$
journal, February 1997

Complex vs Band Formation in Perovskite Oxides
journal, March 1965

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011

Variation of optical gaps in perovskite-type 3 d transition-metal oxides
journal, December 1993

X-ray absorption of the negative charge-transfer material ${SrFe}_{1 - x} {Co}_{x} O_{3}$
journal, April 2002

Heat capacity and thermodynamic properties of LaFeO3and LaCoO3fromT=13 K toT=1000 K
journal, March 1998

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

Specific-heat evidence of strong electron correlations and thermoelectric properties of the ferromagnetic perovskite $Sr Co O_{3 - δ}$
journal, November 2006

Possible magnetic ground state in the perovskite ${SrCoO}_{3}$
journal, June 1998

Structural phenomena associated with the spin-state transition in ${LaCoO}_{3}$
journal, September 2002

Highly crystalline strontium ferrites SrFeO3−δ: an easy and effective wet-chemistry synthesis
journal, January 2012

Porous microstructure modification of La1−xSrxCoO3 (0≤x≤1) ceramics via Sr content
journal, May 2012

Electronic structure of ${SrFe}^{4 +}$ $O_{3}$ and related Fe perovskite oxides
journal, January 1992

Band Structure and the Magnetic and Elastic Properties of SrFeO[sub 3] and LaFeO[sub 3] Perovskites
journal, January 2005

Spray‐flame synthesis of La(Fe, Co)O ₃ nano‐perovskites from metal nitrates
journal, September 2019

Enthalpy increments and redox thermodynamics of SrFeO3−δ
journal, August 2019