Ab-initio studies of electronic, structural and thermophysical properties of the Sr2TiMoO6 double perovskite

Alarcón-Suesca, Carlos; Toro, C. E. Deluque; Rebaza, A.V. Gil; Téllez, D.A. Landı́nez; Roa-Rojas, J.

doi:10.1016/j.jallcom.2018.08.314

Cited by 18 publications

(7 citation statements)

References 39 publications

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“…For this purpose, these properties were calculated as a function of temperature, under the application of several pressure values up to 35 GPa, using as a starting point the state equation, and following the quasi-harmonic approximation of the Debye model. [29]. In figure 7, the results of the specific heat at constant volume (figure 7(a)) and at constant pressure (figure 7(b)) as a function of the temperature up to T=1500 K and under the application of pressures up to 35 GPa are exemplified.…”

Section: Resultsmentioning

confidence: 99%

Half-metallic electronic feature and thermophysicalproperties of the Ba2CoMoO6perovskite-like cobalt molybdate

Deluque-Toro

Gil-Rebaza²,

Hernández³

et al. 2020

revuin

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Perovskite-like materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, the magnetic, structural and electronic properties of the Ba2CoMoO6double perovskite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method within the framework of the Density Functional Theory with exchange and correlation effects in the Generalized Gradient and Local Density approximations, including spin polarization. From the minimization of energy as a function of volume using the Murnaghan’s state equation the equilibrium lattice parameter and cohesive properties of this compound were obtained. The study of the electronic structure was based in the analysis of the electronic density of states, and the band structure, showing that this compoundevidences a conductive character for a spin channel and insulation for the other, and presents an integer value for the effective magnetic moment (3.0 μB), which allows it to be classified as a half-metallic material. The effects of pressure and temperature on thermophysical properties such as specific heat, Debye temperature, coefficient of thermal expansion and the Grüneisen parameter were calculated and analyzed from the state equation of the system. The obtained results reveal that, in the low temperature regime, the specific heat at constant volume and pressure presents an analogous behavior to each other, with a tendency to the limit of Dulong-Petit typical of the structures of cubic perovskite type, showing a value of 246.3 J/mol.Kat constant volumeand slightly higher values at constant pressure. The dependence of the coefficient of thermal expansion, the temperature of Debye and the Grüneisen parameter with the increase in temperature is discussed in relation to other perovskite-like materials.

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Section: Resultsmentioning

confidence: 99%

Half-metallic electronic feature and thermophysicalproperties of the Ba2CoMoO6perovskite-like cobalt molybdate

Deluque-Toro

Gil-Rebaza²,

Hernández³

et al. 2020

revuin

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“…The variation of thermodynamic properties as a function of temperature and pressure can give relevant information for the understanding of the macroscopic behaviours exhibited by the material. Although this dependence of thermophysical properties has been carried out for perovskites of various structures [14,64], there are no references in the literature for the Dy 2 Bi 2 Fe 4 O 12 material. The Debye quasi-harmonic approximation was applied from the equation of state to obtain the specific heat at both constant volume and constant pressure in the temperature regime between 0 K and 1200 K, as exemplified in figure 4.…”

Section: Thermophysical Propertiesmentioning

confidence: 99%

“…Figures 4(a) and (b) show an identical behaviour of C V (T) and C P (T) up to a temperature value close to 600 K for all applied pressure values. Above this temperature value, while C V reaches the Dulong-Petit limit (L DP = 492 J mol −1 K), above which there is no temperature dependence, C P (T) still continues to increase with augmenting temperature values until it reaches 525 J mol −1 K at T = 1200 K. Interestingly, the L DP seems to be dependent on crystal symmetries, since this value does not exceed 240 J mol −1 K in cubic double perovskites [15,51] but reaches values higher than 475 J mol −1 K in less symmetric crystals [6,14]. This can take place because crystalline asymmetry introduces anharmonicity effects which end up producing anharmonic contributions on the thermodynamical functions that are increased the more complex the structures of the materials studied [65,66].…”

Section: Thermophysical Propertiesmentioning

confidence: 99%

“…A recent report shows that the conjunction of two simple perovskites of Dysprosium orthoferrite and ferrobismuthite type, forming the Dy 2 Bi 2 Fe 4 O 12 complex perovskite, gives rise to a ferromagnetic semiconductor response at room temperature, suggesting the possibility of diverse multifunctional applications in devices where electronic spin manipulation and control of electric charge carriers takes place by manipulation of magnetic fields [13]. The aim of the present research is to study the structural, elastic and electronic properties of the promising material Dy 2 Bi 2 Fe 4 O 12 through density function theory (DFT), which has become a suitable methodology for the prediction of physical properties in perovskite-type materials [14], in order to correlate the microscopic mechanisms that give rise to the semiconducting ferromagnetic response and to predict temperature-dependent behaviours that allow to propose applications in spintronic devices. Thus, the thermophysical response of the material is evaluated by means of the Debye quasi-harmonic model, which provides information on the specific heat, the coefficient of thermal expansion, the Debye temperature, the entropy and the Grüneisen parameter as a function of temperature and pressure [15].…”

Section: Introductionmentioning

confidence: 99%

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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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“…Additionally, considering that in materials science one of the sure ways to classify materials is the electronic structure, which can be theoretically determined from ab initio methods, in this work the density functional theory (DFT) is applied to determine the band structure and the density of electronic states of the material, since this method allows us to identify the eventual occurrence of bandgaps, as well as the types of hybridization between orbitals and electronic bands that give rise to the macroscopic measurable behaviors. 25,26…”

Section: Introductionmentioning

confidence: 99%

Weak Ferromagnetism in the FeCr2O4 Semiconductor Spinel with Half-Metallic Feature in the Ground State

Cerón

Téllez

2021

J. Electron. Mater.

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Materials with multifunctional properties are currently being studied for countless technological applications. In the present work, an experimental and theoretical study of the iron-chromite spinel FeCr 2 O 4 produced by the solid-state reaction technique is reported. Structural analysis from x-ray diffraction experiments revealed the crystallization of the material into a cubic structure and morphological and compositional studies showed the granular character, with nanometric and micrometric dimensions whose compositions are as expected from its chemical stoichiometry. Optical characterization reveals semiconducting behavior with bandgap 1.52 eV and the magnetic response shows weak ferromagnetic character at room temperature. The density of electronic states in the ground state evidences characteristic semiconducting for one spin polarization and conducting for the other close to the Fermi level, which is compatible with a half-metallic behavior with magnetic moment of 2.0 µ B per unit cell.

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Ab-initio studies of electronic, structural and thermophysical properties of the Sr2TiMoO6 double perovskite

Cited by 18 publications

References 39 publications

Half-metallic electronic feature and thermophysicalproperties of the Ba2CoMoO6perovskite-like cobalt molybdate

Half-metallic electronic feature and thermophysicalproperties of the Ba2CoMoO6perovskite-like cobalt molybdate

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

Weak Ferromagnetism in the FeCr2O4 Semiconductor Spinel with Half-Metallic Feature in the Ground State

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Ab-initio studies of electronic, structural and thermophysical properties of the Sr2TiMoO6 double perovskite

Cited by 18 publications

References 39 publications

Half-metallic electronic feature and thermophysicalproperties of the Ba2CoMoO6perovskite-like cobalt molybdate

Half-metallic electronic feature and thermophysicalproperties of the Ba2CoMoO6perovskite-like cobalt molybdate

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

Weak Ferromagnetism in the FeCr2O4 Semiconductor Spinel with Half-Metallic Feature in the Ground State

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