Elastic and thermal properties of the layered thermoelectrics BiOCuSe and LaOCuSe

Saha, Sounik; Dutta, Gargi

doi:10.1103/physrevb.94.125209

Cited by 74 publications

(92 citation statements)

References 44 publications

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“…Studying the elastic properties of oxide materials can provide valuable information about their thermal conductivity . Using the magnitudes of the longitudinal sound velocity v L and shear sound velocity v S , the values of the average sound velocity v B , bulk modulus B , shear modulus G , Young's modulus E , compressibility β, and Debye temperature θ D were calculated for the obtained TiO 2− x specimens via the following formulas:

v_{normalB} = {(][, ()(, 1 false/ 3) ()(, 1 false/ v_{normalL}^{3} + 2 false/ v_{normalS}^{3}))}^{- 1 / 3}

G = ρ v_{S}^{2}

E = G (3 v_{L}^{2} - 4 v_{S}^{2}) / (v_{L}^{2} - v_{S}^{2})

B = ρ [v_{L}^{2} - (4 / 3) v_{S}^{2}]

β = 1 / B

{normalθ}_{normalD} = (h / k_{normalB}) {()(, 9 N false/ 4 normalπ V_{C})}^{1 / 3} {()(, 1 false/ v_{normalL}^{3} + 2 false/ v_{normalS}^{3})}^{- 1 / 3}

…”

Section: Resultsmentioning

confidence: 99%

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Effect of point and planar defects on thermal conductivity of TiO_2−x

Ohishi

Muta

et al. 2017

J Am Ceram Soc

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In this study, we have investigated the effect of planar defect on thermal and electron transport as compared to point defect in the rutile TiO 2Àx . Two series of bulk TiO 2Àx (2Àx = 2.000, 1.992, 1.985, 1.972, and 1.934) samples were prepared using different heat-treatment procedures to clearly identify the presence of point and planar defects via powder X-ray diffraction. The charge carrier density and mobility were determined from the Hall effect measurements using the van der Pauw method. The elastic properties of the studied materials such as bulk modulus, shear modulus, Young's modulus, compressibility, and Debye temperature were evaluated from the measured sound velocities, while their thermal conductivities were determined from the thermal diffusivities, heat capacities, and densities measured in the temperature range between 300 and 1073 K. The theoretical calculation based on Klemens-Callaway model has been performed to analyze the thermal conductivity. As a result, the effect of planar defects on the carrier mobility was almost equivalent to the effect produced by point defects. On the other hand, the presence of planar defects significantly reduced the thermal conductivity of TiO 2Àx as compared to point defect due to strong phonon scattering induced by planar defects.

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v_{normalB} = {(][, ()(, 1 false/ 3) ()(, 1 false/ v_{normalL}^{3} + 2 false/ v_{normalS}^{3}))}^{- 1 / 3}

G = ρ v_{S}^{2}

E = G (3 v_{L}^{2} - 4 v_{S}^{2}) / (v_{L}^{2} - v_{S}^{2})

B = ρ [v_{L}^{2} - (4 / 3) v_{S}^{2}]

β = 1 / B

{normalθ}_{normalD} = (h / k_{normalB}) {()(, 9 N false/ 4 normalπ V_{C})}^{1 / 3} {()(, 1 false/ v_{normalL}^{3} + 2 false/ v_{normalS}^{3})}^{- 1 / 3}

…”

Section: Resultsmentioning

confidence: 99%

“…Studying the elastic properties of oxide materials can provide valuable information about their thermal conductivity. 18 Using the magnitudes of the longitudinal sound 19,20 :…”

Section: Sound Velocities and Elastic Propertiesmentioning

confidence: 99%

Effect of point and planar defects on thermal conductivity of TiO_2−x

Ohishi

Muta

et al. 2017

J Am Ceram Soc

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“…Our calculations are performed using the VASP 9 implementation of DFT, with the Perdew-Burke-Ernzerhof exchange-correlation functional and projector augmented wave (PAW) potentials 10 – 14 . Kohn-Sham wave functions are represented using a plane-wave basis truncated at an energy cutoff of 40 Ry.…”

Section: Methodsmentioning

confidence: 99%

Impact of Coulomb Correlations on Magnetic Anisotropy in Mn3Ga Ferrimagnet

Saha¹,

Liu

Dutta³

2017

Sci Rep

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Traditional density functional theory (DFT) miserably fails to reproduce the experimental volume and magnetic anisotropy of D022 Mn3Ga, which has recently become one of the most sought-after materials in order to achieve a stable spin switching at low current density. Despite great progress over the last 10 years, this issue has hitherto remained unsolved. Here, taking into account the effects of strong electronic correlations beyond what is included in standard DFT, we show by comparison with the experiment that the DFT+U method is capable of quantitatively describing the volume and the magnetic anisotropy energy (MAE) in this alloy with physically meaningful choice of onsite Coulomb-U parameter. For the first time using a plane-wave code, we decompose MAE into spin channel-resolved components in order to determine spin-flip and spin-conserving contributions. The Mn atom at the tetrahedral site is identified as the primary source of the high perpendicular MAE with the most dominant spin-orbit coupling (SOC) occurring between its two orbital pairs: ↑↑ coupling and ↓↓ coupling between and d xy, and ↑↓ coupling between d yz and . Using the SOC-perturbation theory model, we provide interpretation of our numerical results. These results are important for quantitative microscopic understanding of the large perpendicular MAE observed in this material, and should assist in harnessing its potential for applications in futuristic spintronic devices.

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“…Apart from various attempts to enhance thermoelectric performance mentioned above, the interested readers are encouraged to refer to these extensive works that have been done on BiCuSeO systems, such as ultrathin BiCuSeO nanosheets [47], elastic and thermal properties [48,49], phonon transport [50,51], oxidation states [52], Cu vacancies [53,54], thermal stability [55,56], and the TEM study on BiCuSO and BiCuSeO that shows that Cu deficiency also plays a role in the stability and properties of those layered oxychalcogenides [54]. All of these studies largely enrich the understanding of BiCuSeO systems and have a great sense for future research.…”

Section: A Short Review For Various Attempts To Optimize Bicuseo Smentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

BiCuSeO Thermoelectrics: An Update on Recent Progress and Perspective

et al. 2017

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A BiCuSeO system has been reported as a promising thermoelectric material and has attracted great attention in the thermoelectric community since 2010. Recently, several remarkable studies have been reported and the ZT of BiCuSeO was pushed to a higher level. It motivates us to systematically summarize the recent reports on the BiCuSeO system. In this short review, we start with several attempts to optimize thermoelectric properties of BiCuSeO. Then, we introduce several opinions to explore the origins of low thermal conductivity for BiCuSeO. Several approaches to enhance thermoelectric performance are also summarized, including modulation doping, introducing dual-vacancies, and dual-doping, etc. At last, we propose some possible strategies for enhancing thermoelectric performance of BiCuSeO in future research.

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Elastic and thermal properties of the layered thermoelectrics BiOCuSe and LaOCuSe

Cited by 74 publications

References 44 publications

Effect of point and planar defects on thermal conductivity of TiO_2−x

Effect of point and planar defects on thermal conductivity of TiO_2−x

Impact of Coulomb Correlations on Magnetic Anisotropy in Mn3Ga Ferrimagnet

BiCuSeO Thermoelectrics: An Update on Recent Progress and Perspective

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Elastic and thermal properties of the layered thermoelectrics BiOCuSe and LaOCuSe

Cited by 74 publications

References 44 publications

Effect of point and planar defects on thermal conductivity of TiO2−x

Effect of point and planar defects on thermal conductivity of TiO2−x

Impact of Coulomb Correlations on Magnetic Anisotropy in Mn3Ga Ferrimagnet

BiCuSeO Thermoelectrics: An Update on Recent Progress and Perspective

Contact Info

Product

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Effect of point and planar defects on thermal conductivity of TiO_2−x

Effect of point and planar defects on thermal conductivity of TiO_2−x