Phonon Anharmonicity and Thermodynamic Properties of Strongly Correlated Iron Monosilicide

Povzner, A. A.; Filanovich, A. N.; Nogovitsyna, T. A.

doi:10.4028/www.scientific.net/ssp.257.203

Cited by 3 publications

(3 citation statements)

References 10 publications

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“…It manifests itself in band gap closure observed by photoemission spectroscopy [10]. The transition is accompanied by unusual temperature dependence of the elastic properties [11,12], heat capacity, unit-cell volume [13,14]. In particular, recent studies of the unit-cell volume as a function of temperature show that the quasiharmonic approximation does not provide a comprehensive description [13].…”

Section: Introductionmentioning

confidence: 99%

Lattice dynamics in FeSi measured by inelastic x-ray scattering

Valkovskiy

Мистонов

Smirnov

et al. 2019

J. Phys.: Condens. Matter

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The phonon dispersion of FeSi was measured by inelastic x-ray scattering. The study of its temperature evolution in the range of 100 K–300 K showed that the phonon modes soften to a different extent. The phonons exhibiting specifically strong softening were revealed to belong to the weakly dispersive optical branch. At the same time, the calculations of the lattice dynamics of FeSi suggest that this branch corresponds mainly to the atomic displacements that change the Fe–Fe nearest neighbor distance. It points to the role of the Fe–Fe interaction in the phonon softening.

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Section: Introductionmentioning

confidence: 99%

Lattice dynamics in FeSi measured by inelastic x-ray scattering

Valkovskiy

Мистонов

Smirnov

et al. 2019

J. Phys.: Condens. Matter

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“…where E(V) is the total energy, PV denotes the constant pressure condition, A vib is the vibrational Helmholtz free energy. Using the Debye model of phonon density of states and allowing for the quasi-harmonic approximation, the vibrational contribution A vib can be written as [48] A vib θ D , T ð Þ= nKT 9 8…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

“…By virtue of the quasi‐harmonic Debye model, the nonequilibrium Gibbs function G* (V, P, T) is in the form of

normalG * ((), normalV, normalP, normalT) = normalE ((), V) + PV + A_{vib} ((), normalV, normalT)

where E(V) is the total energy, PV denotes the constant pressure condition, A vib is the vibrational Helmholtz free energy. Using the Debye model of phonon density of states and allowing for the quasi‐harmonic approximation, the vibrational contribution A vib can be written as

A_{vib} ((),, θ_{D}, T) = italicnKT ([], \frac{9}{8} \frac{θ_{D}}{T} + 3 \ln ((), 1 - e^{- θ_{D} / T}) - D ((), θ_{D} / T))

Here, θ D is the Debye temperature, n is the number of atoms, and D(θ D /T) denotes the Debye integral.…”

Section: Structural Electronic and Magnetic Propertiesmentioning

confidence: 99%

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Nabi

Gupta

2020

Int J of Quantum Chemistry

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Ferromagnetic rare-earth-based inverse perovskites Gd 3 AlX (X = B, N) are studied using hybrid functionals in the framework of density functional theory. Different exchange correlation potentials are employed to analyze the structural parameters and geometry of the materials. The spin polarization and band structure explain the metallic behavior of these materials with high values of magnetic moment. The calculated elastic constants specify all materials are ordered perovskite compounds, among which Gd 3 GaB, Gd 3 GaN, Gd 3 InN are brittle in nature while as Gd 3 InB is ductile in nature. The quasi-harmonic Debye model was used to predict the thermodynamic properties of the material. The analysis of thermoelectric properties viz. Seebeck coefficient, electronic and thermal conductivities at higher temperature has been carried out. To check the optoelectronic response of the material various optical properties have been calculated up to 14 eV photon energy range. The competent thermoelectric and optoelectronic properties with high value of magnetic moment and ductile character suggests the application in thermoelectric and electro-optic devices. K E Y W O R D S ductile, electronic structure, ferromagnetic, magnetic moment, optical absorption, Seebeck coefficient, specific heat, thermoelectric 1 | INTRODUCTIONThe increasing energy demands and environmental problem is a great challenge faced by the scientific community. Due to overuse of fossil fuels, it is necessary to find an alternate way of generation of electric energy and reduce the consumption of these fuels. Thermoelectric materials are promising candidates for transformation of waste heat into functional electric energy. So, thermoelectric is a promising technology for reducing the use of fossil fuels and hence provide a solution for energy crisis as well as environmental problems. [1][2][3] The exploitation of thermoelectric devices is limited due to their low performance, which is generally given by figure of merit ZT = S 2 σT κe + κ l ð Þ where each letter has its usual meaning. [4][5][6][7][8] Thus, the performance of thermoelectric materials can be improved by increasing the power factor (S 2 σ) and by controlling the thermal conductivity of a material. Various members of chalcogenides, skutterudites, clathrates, Heusler alloys have a greater potential towards the thermoelectric applications. [5,9] Among all thermoelectric materials perovskite materials have attracted many researchers due to their eco-friendly, high temperature stability, nontoxicity and environment friendly. [10][11][12] Perovskite oxides show astonishing properties that makes them important for various applications. [13] Finding new perovskites and tailoring of these materials for various properties have remained an active subject of research. The inverse perovskites, crystallizing in the antiperovskite type of structure, with the reverse occupancy of cations and anions, A 3 XY (A = metal; X = metalloid; Y = B, C, N, O), exhibit a growing variety of interesting physical properties s...

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Anomalous Lattice Properties of Manganese Monosilicide: the Thermodynamic Approach

Filanovich

Povzner

2018

Russ Phys J

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Phonon Anharmonicity and Thermodynamic Properties of Strongly Correlated Iron Monosilicide

Cited by 3 publications

References 10 publications

Lattice dynamics in FeSi measured by inelastic x-ray scattering

Lattice dynamics in FeSi measured by inelastic x-ray scattering

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Anomalous Lattice Properties of Manganese Monosilicide: the Thermodynamic Approach

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Phonon Anharmonicity and Thermodynamic Properties of Strongly Correlated Iron Monosilicide

Cited by 3 publications

References 10 publications

Lattice dynamics in FeSi measured by inelastic x-ray scattering

Lattice dynamics in FeSi measured by inelastic x-ray scattering

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd3XY (X = Ga, In and Y = B, N)

Anomalous Lattice Properties of Manganese Monosilicide: the Thermodynamic Approach

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Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)