Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory

Ameri, M.; Boudia, Keltouma; Khenata, R.; Bouhafs, B.; Rais, A.; Omran, S. Bin; Abidri, B.; Kée, D. De

doi:10.1016/j.mssp.2013.05.003

Cited by 27 publications

(6 citation statements)

References 63 publications

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“…Full-potential linearized augmented plane wave (FP-LAPW) and full potential linearized muffin-tin orbital method (FP-LMTO) studies suggest the indirect band gap semi-conductor and [16], respectively. Similarly, the elastically brittle nature of CeOs 4 Sb 12 was reported by Ameri et al [18] using the theoretical FP-LMTO method. Takeghara and co-workers [19,20] have investigated the intermediate valence state and heavy fermion behaviour in the ferromagnetic ground state of some Sm-filled skutterudites.…”

Section: Introductionsupporting

confidence: 69%

“…The studied compounds ROs 4 P 12 are stiffer than the analogous compounds CeFe 4 Sb 12 , CeFe 4 P 12 , CeOs 4 Sb 12 and ThFe 4 P 12 . [17,18] The Poisson's ratio (v) is a good indicator of the stability of the material after structural deformation and the nature of the bonding in the crystal, which takes its value from ¡1 (large volume deformation) to 0.5 (no volume deformation). The calculated values of v indicate the ionic contribution in the bonding.…”

Section: Elastic Propertiesmentioning

confidence: 99%

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Anab initiostudy of filled skutterudites ROs₄P₁₂(R = Sm, Eu and Gd)

Shankar

Sandeep

et al. 2015

Phase Transitions

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The elastic, electronic, magnetic and optical properties of filled skutterudite ROs 4 P 12 (R D Sm, Eu and Gd) have been studied by first principles calculation. The full-potential linearized augmented plane wave method based on density functional theory was employed. For the exchange-correlation potential, local spin density approximation + Coulomb repulsion (LSDA + U) is used to treat the f-electrons more effectively. The numerical values of the elastic parameters are estimated in the framework of the VoigtÀReussÀHill approximation. OsP-based filled skutterudite with localized 4f and 5d-electrons shows dense energy bands near Fermi energy originating from rare earth and Os atoms. The dense density of states near E F reveals that these compounds are suitable for thermoelectric application. Optical constants including dielectric function, optical reflectivity and refractive index are calculated for photon energy radiation up to 12 eV. The exchange-splitting of R-4f states were analyzed to explain the ferromagnetic behavior of ROs 4 P 12 . IntroductionIn recent years, the utilization of industrial waste heat into electrical energy from the thermoelectric materials has been a growing research interest.[1] The materials with dense energy band and low energy gap at E F are the key features of thermoelectric materials, which can be achieved by either doping of heavy elements or from a thin film by controlling the lattice vibration (decreasing the thermal conductivity).[2À4] This can also be achieved by the structural optimization of binary skutterudites TX 3 (T = Co, Rh or Ir; X = P, As or Sb) by rare earth elements, which gives ternary-filled skutterudites RM 4 X 12 (R = rare earth, M = Fe, Ru or Os; X = P, As or Sb).[5,6] The various interesting properties including heavy fermion behavior, superconductivity, [7,8] magnetic ordering with ferromagnetism, antiferromagnetism,[9] semi-conductivity with small hybridization gap,[10] non-fermi liquid behavior,[11] metalÀinsulator transition, [12] etc. make these compounds attractive for research purposes. To date, many researchers have investigated the variety of filled skutterudites using experimental and theoretical techniques. Full-potential linearized augmented plane wave (FP-LAPW) and full potential linearized muffin-tin orbital method (FP-LMTO) studies suggest the indirect band gap semi-conductor and

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Section: Introductionsupporting

confidence: 69%

Section: Elastic Propertiesmentioning

confidence: 99%

Anab initiostudy of filled skutterudites ROs₄P₁₂(R = Sm, Eu and Gd)

Shankar

Sandeep

et al. 2015

Phase Transitions

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“…The calculated total energy was fitted to Murnaghan's equation of state [16]. We determined: the lattice constant a 0 , the bulk modulus B 0 and its pressure derivative B', y and z, which are summarized in Table 1 together with available experimental and theoretical values [17][18][19][20][21][22][23]. The lattice constant of CeRu 4 P 12 (8.0855Å) is significantly bigger than would be expected for trivalent Ce based on the values for CeOs 4 P 12 (8.0626Å) [20] and CeFe 4 P 12 (7.792Å) [24].…”

Section: Equilibrium Lattice and Bulk Modulusmentioning

confidence: 99%

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

Berrahal

Ameri

Kée

et al. 2015

Materials Science-Poland

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The paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu 4 P 12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu 4 P 12 compound were investigated taking into consideration the quasi-harmonic Debye model.

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“…The nature of CeFe 4 P 12 has been reported as semiconducting on the basis of both the experimental as well as the theoretical studies. The compound CeOs 4 Sb 12 has also been reported as semiconductor . On the basis of the studies of the mechanical properties, CeRu 4 P 12 and CeOs 4 Sb 12 have been reported as brittle but CeRu 4 Sb 12 as ductile.…”

Section: Introductionmentioning

confidence: 99%

“…The compound CeOs 4 Sb 12 has also been reported as semiconductor . On the basis of the studies of the mechanical properties, CeRu 4 P 12 and CeOs 4 Sb 12 have been reported as brittle but CeRu 4 Sb 12 as ductile.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Studies on Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Transport Properties of CeCo₄P₁₂

Yadav

Nautiyal

Verma

2018

Physica Status Solidi (b)

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The structural, mechanical, electronic, magnetic, and thermoelectric transport properties of Ce‐filled skutterudite CeCo4P12 have been studied for the first time by using the full potential linearized augmented plane wave (FP‐LAPW) method. The exchange‐correlation potential is described by the generalized gradient approximation (GGA) as well as GGA + U (where U is the Hubbard parameter). The structural parameters and the elastic constants have been obtained using PBEsol‐GGA, local spin density approximation (LSDA), and PBE‐GGA functional. The obtained lattice constant using PBEsol‐GGA functional is in excellent agreement with the experimental results, therefore, the rest of the results are obtained using PBEsol‐GGA functional. Further refinements in the electronic properties were obtained by adding spin‐orbit coupling (SOC). The Hubbard parameter for Ce atom has a very small effect on the magnetic moment while Co atom has a significant effect on the magnetic moment of CeCo4P12. In its ferromagnetic behavior, the main contribution is due to Ce‐atoms. The reported results show that CeCo4P12 is metallic in nature, mechanically stable, and elastically brittle. The thermoelectric transport figure of merit at room temperature is larger than the reported values for the Ce‐filled skutterudite compounds CeRu4Sb12 and CeFe4Sb12. This indicates that CeCo4P12 exhibits better thermoelectric properties at room temperature as compared to the other Ce‐filled skutterudites.

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Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory

Cited by 27 publications

References 63 publications

Anab initiostudy of filled skutterudites ROs₄P₁₂(R = Sm, Eu and Gd)

Anab initiostudy of filled skutterudites ROs₄P₁₂(R = Sm, Eu and Gd)

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

Ab Initio Studies on Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Transport Properties of CeCo₄P₁₂

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Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory

Cited by 27 publications

References 63 publications

Anab initiostudy of filled skutterudites ROs4P12(R = Sm, Eu and Gd)

Anab initiostudy of filled skutterudites ROs4P12(R = Sm, Eu and Gd)

Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

Ab Initio Studies on Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Transport Properties of CeCo4P12

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Anab initiostudy of filled skutterudites ROs₄P₁₂(R = Sm, Eu and Gd)

Anab initiostudy of filled skutterudites ROs₄P₁₂(R = Sm, Eu and Gd)

Ab Initio Studies on Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Transport Properties of CeCo₄P₁₂