Theoretical analysis of the spin effect on the electronic and magnetic properties of the calcium manganese oxide CaMnO3: GGA+U calculation

Hamdad, N.; Bouhafs, B.

doi:10.1016/j.physb.2010.08.004

Cited by 17 publications

(10 citation statements)

References 39 publications

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“…Ca x MnO 3 is a complex system as GGA gives negative formation energies and GGA+U positive ones. Previous works indicate that the GGA+U approximation is more appropriate to reproduce the physical properties of this perovskite 28 .…”

Section: Methodsmentioning

confidence: 99%

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

Dompablo

Krich

Nava-Avendaño

et al. 2016

Phys. Chem. Chem. Phys.

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Basic electrochemical characteristics of CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni) as cathode materials for Ca ion batteries are investigated using first principles calculations at the Density Functional Theory level (DFT). Calculations have been performed within the Generalized Gradient Approximation (GGA) and GGA+U methodologies, and considering cubic and orthorhombic perovskite structures for CaxMO3 (x = 0, 0.25, 0.5, 0.75 and 1). The analysis of the calculated voltage-composition profile and volume variations identifies CaMoO3 as the most promising perovskite compound. It combines good electronic conductivity, moderate crystal structure modifications, and activity in the 2-3 V region with several intermediate CaxMoO3 phases. However, we found too large barriers for Ca diffusion (around 2 eV) which are inherent to the perovskite structure. The CaMoO3 perovskite was synthesized, characterized and electrochemically tested, and results confirmed the predicted trends.

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Section: Methodsmentioning

confidence: 99%

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

Dompablo

Krich

Nava-Avendaño

et al. 2016

Phys. Chem. Chem. Phys.

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“…It is well known that the DFT within the standard local density approximation (LDA) or the generalized gradient approximation (GGA) for the exchange and correlation functionals fails to predict the proper electronic ground state of magnetic materials with strong electronic correlations of the d and f valence electrons in transition and lanthanide metal atoms [23,24,34,35]. In many cases these functionals describe an insulating compound as a conductor one, at the LDA level, or with a too small band gap, at the GGA level, indicating their erroneous metallic or semiconductor behaviors, respectively [23,36].…”

Section: Introductionmentioning

confidence: 99%

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

Fuente

Belelli

Castellani

et al. 2013

Materials Chemistry and Physics

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“…The calculations within the local density approximation (LDA) or general gradient approximation (GGA) are known to fail describing the localized character of 3 d electrons in some transition metal oxides. The treatment of electron–electron correlations within LDA + U or GGA + U methods provides the electronic and magnetic properties in better agreement with experiment as shown for many manganese and vanadium oxides . The correlations of both Mn3 d and V3 d electrons may influence the band gap and the local magnetic moments in ternary oxides.…”

Section: Introductionmentioning

confidence: 59%

“…The numerous studies have demonstrated that the exchange parameter only slightly depends on transition metal ( J ∼ 1 eV), whereas there is no the universal U value for metal that would be appropriate for any compounds and properties . The Hubbard parameter for the Mn 3 d ‐electrons U Mn in binary and ternary manganese oxides is varied from 2 to 8 eV , and U V for the V 3 d ‐electrons in vanadium oxides is employed from 3.0 to 4 eV . The fitting to experimental formation enthalpies of binary oxides, for example, predicted U Mn = 3.9 eV and U V = 3.25 eV .…”

Section: Methodsmentioning

confidence: 99%

Coulomb‐correlation effects on the optical properties of β‐Mn₂V₂O₇

Medvedeva

Rotermel

Красненко

2015

Physica Status Solidi (b)

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Electronic structure and optical properties of b-Mn 2 V 2 O 7 were studied using the density-functional theory with the generalized gradient approximation (GGA) and including the on-site electron correlations (GGA þ U). The GGA functional alone gives the insulating antiferromagnetic state, but cannot explain the observed color of b-Mn 2 V 2 O 7 . We discussed the sensitivity of optical properties toward U and concluded that the U-Hubbard term to the Mn 3d states $4 eV is able to reproduce the experimental optical band gap. The low absorption coefficient, reflectivity, and refractive index obtained up to 3 eV predict the good reflection properties of this complex oxide. 1 Introduction The manganese divanadate Mn 2 V 2 O 7 exhibits the optical, thermoelectric, and magnetic properties that are of interest for technological applications as well as for fundamental studies [1][2][3][4][5][6][7]. Mn 2 V 2 O 7 is a unique dark pigment with a high reflectance in the infrared spectral range and can reduce the IR-induced heat accumulation that may be applicable in developing paints and coatings for automotive, aerospace, and construction industries [5]. This compound belongs to the family of ternary oxides M 2 X 2 O 7 which may exist in two modifications and have the reversible phase transition [1,6,7]. The low-temperature phase a-Mn 2 V 2 O 7 crystallizes in a triclinic structure (space group P 1, Z ¼ 4) with a ¼ 6. It is clear that the optical properties of b-Mn 2 V 2 O 7 are related to its electronic structure; however, no theoretical

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Theoretical analysis of the spin effect on the electronic and magnetic properties of the calcium manganese oxide CaMnO3: GGA+U calculation

Cited by 17 publications

References 39 publications

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

Coulomb‐correlation effects on the optical properties of β‐Mn₂V₂O₇

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Theoretical analysis of the spin effect on the electronic and magnetic properties of the calcium manganese oxide CaMnO3: GGA+U calculation

Cited by 17 publications

References 39 publications

In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

Coulomb‐correlation effects on the optical properties of β‐Mn2V2O7

Contact Info

Product

Resources

About

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

In quest of cathode materials for Ca ion batteries: the CaMO₃ perovskites (M = Mo, Cr, Mn, Fe, Co, and Ni)

Coulomb‐correlation effects on the optical properties of β‐Mn₂V₂O₇