Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K2O and Rb2O: Ab Initio Method

Monir, Mohammed El Amine; Baltach, Hadj; Abdiche, A.; Al‐Douri, Y.; Khenata, R.; Omran, S. Bin; Wang, Xiaotian; P., D.; Bouhemadou, A.; Ahmed, Waleed; Voon, C. H.

doi:10.1007/s10948-017-4021-9

Cited by 68 publications

(4 citation statements)

References 41 publications

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“…These two steps were carried out using the Wien2k simulation code [28] and the first-principles FPLAPW (full potential linearized augmented plane wave) scheme [29] based on DFT [30]. According to our understanding, the FPLAPW yields good results in magnetic calculations [31,32]. Relaxed lattice constants and other structural parameters in ferromagnetic (FM) and anti-ferromagnetic (AFM) phases were calculated via volume optimization, followed by an examination of the electronic, magnetic, thermodynamic, and thermoelectric properties.…”

Section: Computational Methodologymentioning

confidence: 99%

DFT study of the half‐metallic variant perovskites A₂OsX₆ (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

Ullah,

Faizan,

Khan

2024

Int J of Quantum Chemistry

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We present our results of the spin‐polarized calculations on the structural, magneto‐electronic, thermodynamic, and thermoelectric properties of vacancy‐ordered double perovskites A2OsX6 (A = Rb/Cs; X = Cl/Br). We utilized the Wu‐Cohen generalized gradient approximation (Wu‐GGA) and the mBJ scheme to determine a more reliable electronic structure. The compounds exhibit negative formation energy, suitable tolerance factor, and a stable phonon spectrum, indicating their stability. The compounds show half‐metallicity, acting as semiconductors with direct band gaps between 2 and 3 eV in the spin‐up orientation while metallic in the spin‐down. Each compound shows a total spin magnetic moment of 2.00 μB per formula unit, with Os‐t2g states contributing the most (~1.5 μB). The computed thermoelectric coefficient indicates the usability of these compounds across a wide temperature range (200–800 K) with high electrical conductivity and low electronic thermal conductivity. The compounds exhibit high Seebeck coefficient and figure of merit (ZT), making them suitable for thermoelectric applications. With ferromagnetic and half‐metallic characteristics, these compounds could be promising candidates for spintronics, thermoelectronic, and data storage applications.

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Section: Computational Methodologymentioning

confidence: 99%

DFT study of the half‐metallic variant perovskites A₂OsX₆ (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

Ullah,

Faizan,

Khan

2024

Int J of Quantum Chemistry

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“…Stricter than ultra-fine quality of calculation defined by the software, the convergence criteria were set to be less than 0.005 eV/Å for the forces on the atoms, 2.5 × 10 –6 eV for the total energy change, 0.01 GPa for the crystal internal stress, and 2.5 × 10 –4 Å for the maximum displacement of atoms, respectively. To overcome the underestimated band gap and related optical properties of GGA-PBE due to inadequate consideration of interactions between electrons, there are several ways to obtain more accurate results, such as adding Hubbard coefficient [density functional theory (DFT) + U ], using hybrid functionals, and applying TB-mBJ potential . Among the above improved methods, the U value is difficult to determine while TB-mBJ potential addition makes the calculation convergence more difficult and may demand special revision in certain cases.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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A series of novel cobalt-based perovskite materials have been studied through density functional theory first-principles calculation. The cubic perovskite structure stability is demonstrated by tolerance factors and Born−Huang stability criteria in mechanics as well as formation energies in thermodynamics. The elastic constant analysis indicates that the fluoride perovskites are ductile and ionic compounds while the chloride perovskites are brittle and covalent. All the perovskites are direct semiconductors with band gaps as 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively. The absorption coefficient reveals all the materials still have broad absorption spectra compared with solar AM1.5 irradiance despite photon unavailability in the small wavelength range. Taking into account other physical properties, these perovskites still exhibit great potential and deserve further experimental research. Due to a proper band gap value and high light absorption, K 2 InCoF 6 is considered as the best candidate for solar materials.

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“…The DFT method of calculations has proven to be a powerful and accurate tool in providing information on correlation mechanisms in ferromagnetic materials [49,50], mechanical and magneto-electronic properties in oxide materials [51][52][53][54][55][56][57], thermodynamic and electronic characteristics in various types of structures [58][59][60] and optical response in halides with applicability in photovoltaic devices [61]. Since there are no electronic structure reports for the Dy 2 Bi 2 Fe 4 O 12 material, the first calculation was performed without applying Hubbard's correction in the GGA approximation, that is, U = 0.…”

Section: Electronic Structurementioning

confidence: 99%

First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy₂Bi₂Fe₄O₁₂ ferromagnetic semiconductor

Garrido¹,

Toro²,

Diaz³

et al. 2021

Semicond. Sci. Technol.

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Ab initio calculations of mechanic, electronic and thermodynamic properties for the perovskite Dy 2 Bi 2 Fe 4 O 12 oxide compound are reported. The mechanical analysis showed that the material presents elastic anisotropy, with Poisson and Pugh ratios typical of a ductile material, which is due to the possibility of shear between structural cells. The band structure calculations were carried out through first principles calculations, using the formalism of the Functional Density Theory and the Flat Wave and Pseudopotential method through the VASP code. The exchange and correlation energy was described by the Generalized Gradient Approximation, including spin polarization and the Hubbard's potential correction due to the presence of Fe-3d orbitals. The semiconductor behaviour of the material was established since a band gap of 1.76 eV was obtained. The material evidenced a ductile mechanical nature due to the tendency to respond to shear stresses and a hardness value that is consistent with reports made for other perovskite-type materials. The dependence of specific heat with respect to temperature and pressure, thus such as the coefficient of thermal expansion, the Debye temperature and the Grüneisen parameter, were calculated from the equation of state, using the quasi-harmonic Debye model. Changes in temperature and pressure modify the vibrations in the interatomic bonds, directly affecting the thermodynamic properties of the material. The theoretical results obtained are comparable with the experimental values obtained in the literature for this material reported as a ferromagnetic semiconductor.

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Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K2O and Rb2O: Ab Initio Method

Cited by 68 publications

References 41 publications

DFT study of the half‐metallic variant perovskites A₂OsX₆ (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

DFT study of the half‐metallic variant perovskites A₂OsX₆ (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy₂Bi₂Fe₄O₁₂ ferromagnetic semiconductor

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Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K2O and Rb2O: Ab Initio Method

Cited by 68 publications

References 41 publications

DFT study of the half‐metallic variant perovskites A2OsX6 (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

DFT study of the half‐metallic variant perovskites A2OsX6 (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy2Bi2Fe4O12 ferromagnetic semiconductor

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DFT study of the half‐metallic variant perovskites A₂OsX₆ (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

DFT study of the half‐metallic variant perovskites A₂OsX₆ (A = Rb/Cs; X = Cl/Br) for spintronic and thermoelectric applications

First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy₂Bi₂Fe₄O₁₂ ferromagnetic semiconductor