Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite

Rached, H.; Rached, D.; Rabah, M.; Khenata, R.; Reshak, A.H.

doi:10.1016/j.physb.2010.05.060

Cited by 71 publications

(25 citation statements)

References 33 publications

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“…The parameters values for the three compounds are in the following order: a eq (AgFeO 3 ) > a eq (ZrFeO 3 ) > a eq (RuFeO 3 ). Our computed values of the lattice parameters for these three compounds deviate by 0.08, 0.09 and 0.17Å, respectively, from the 3.74Å value found for SrFeO 3 in the earlier work [13]. We note that the use of the LSDA slightly underestimates the lattice constant.…”

Section: Structural Propertiescontrasting

confidence: 71%

“…The nature of bonding for the three compounds is metallic. This behavior is also reflected in the calculated density of states for SrFeO 3 [13]. Below the Fermi level, this complex is induced by 4d (Ag, Zr) between −1.5 and −2.5 eV for both AgFeO 3 , ZrFeO 3 compounds.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 69%

“…The largest value obtained for RuFeO 3 indicates that Ru-O has a higher hardness and stiffness than both Zr-O and Ag-O ones. The latter ones have the same range of the bulk modulus value as SrFeO 3 with only a small difference [13].…”

Section: Structural Propertiesmentioning

confidence: 83%

“…Also, theoretical studies have been devoted to SrFeO 3 and BaFeO 3 [13]. In this paper, we present a predictive study of three multiferroic compounds of XFeO 3 type (X = Ag, Zr and Ru).…”

Section: Introductionmentioning

confidence: 99%

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Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO₃ (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Moulay

Ameri

Azaz

et al. 2015

Materials Science-Poland

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The full potential linear-muffin-tin-orbital method within the spin local density approximation has been used to study the structural, electronic, magnetic and thermodynamic properties of three multiferroic compounds of XFeO 3 type. Large values of bulk modulus for these compounds have been obtained, which demonstrates their hardness. The calculated total and partial density of states of these compounds shows a complex of strong hybridized 3d and 4d states at Fermi level. The two degenerate levels e g and t 2g clearly demonstrate the origin of this complex. We have also investigated the effect of pressure, from 0 GPa to 55 GPa, on the magnetic moment per atom and the exchange of magnetic energy between the ferromagnetic and antiferromagnetic states. For more detailed knowledge, we have calculated the thermodynamic properties, and determined heat capacity, Debye temperature, bulk modulus and enthropy at different temperatures and pressures for the three multiferroic compounds. This is the first predictive calculation of all these properties.

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Section: Structural Propertiescontrasting

confidence: 71%

Section: Electronic and Magnetic Propertiesmentioning

confidence: 69%

Section: Structural Propertiesmentioning

confidence: 83%

“…Also, theoretical studies have been devoted to SrFeO 3 and BaFeO 3 [13]. In this paper, we present a predictive study of three multiferroic compounds of XFeO 3 type (X = Ag, Zr and Ru).…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO₃ (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Moulay

Ameri

Azaz

et al. 2015

Materials Science-Poland

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“…However, the prepared materials are in general polycrystalline, therefore, it is important to evaluate the corresponding moduli for the polycrystalline species. For this purpose, we have derived other mechanical parameters, namely the shear modulus G, Young's modulus E and Poisson's ratio ν, which are the important elastic moduli for applications, using the following standard relations [33,34]:…”

Section: Structural and Mechanical Propertiesmentioning

confidence: 99%

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Elahmar

Rached

et al. 2016

Materials Science-Poland

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We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (C ij ) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

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Real‐Space Observation of Ligand Hole State in Cubic Perovskite SrFeO₃

Kitou,

Gen,

Nakamura

et al. 2023

Advanced Science

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An anomalously high valence state sometimes shows up in transition‐metal oxide compounds. In such systems, holes tend to occupy mainly the ligand p orbitals, giving rise to interesting physical properties such as superconductivity in cuprates and rich magnetic phases in ferrates. However, no one has ever observed the distribution of ligand holes in real space. Here, a successful observation of the spatial distribution of valence electrons in cubic perovskite SrFeO3 by high‐energy X‐ray diffraction experiments and precise electron density analysis using a core differential Fourier synthesis method is reported. A real‐space picture of ligand holes formed by the orbital hybridization of Fe 3d and O 2p is revealed. The anomalous valence state in Fe is attributed to the considerable contribution of the ligand hole, which is related to the metallic nature and the absence of Jahn‐Teller distortions in this system.

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Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite

Cited by 71 publications

References 33 publications

Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO₃ (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO₃ (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Real‐Space Observation of Ligand Hole State in Cubic Perovskite SrFeO₃

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Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite

Cited by 71 publications

References 33 publications

Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO3 (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO3 (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Real‐Space Observation of Ligand Hole State in Cubic Perovskite SrFeO3

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Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO₃ (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO₃ (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

Real‐Space Observation of Ligand Hole State in Cubic Perovskite SrFeO₃