# FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}

## Abstract

We have investigated the electronic structure, elastic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12} using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) approach is used to perform the calculations presented here. The electronic structure calculation suggests an indirect band gap semiconducting nature of the material with energy band gap of 0.08 eV. The analysis of the elastic constants at relaxed positions reveals the ductile nature of the sample material with covalent contribution in the inter-atomic bonding. The narrow band gap semiconducting nature with high value of Seebeck coefficient suggests the possibility of the thermoelectric application of the material. The analysis of the thermal transport properties confirms the result obtained from the energy band structure of the material with high thermopower and dimensionless figure of merit 0.19 at room temperature.

- Authors:

- Condensed Matter Theory Group, Department of Physics, Mizoram University, 796004 (India)
- Department of Physics, Pachhunga University College, Aizawl 796001 (India)
- Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 (Algeria)

- Publication Date:

- OSTI Identifier:
- 22584188

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Journal of Solid State Chemistry; Journal Volume: 240; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; BONDING; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; PERFORMANCE; TEMPERATURE RANGE 0273-0400 K; THERMOELECTRIC PROPERTIES

### Citation Formats

```
Shankar, A., E-mail: amitshan2009@gmail.com, Rai, D.P., Chettri, Sandeep, Khenata, R., and Thapa, R.K.
```*FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}*. United States: N. p., 2016.
Web. doi:10.1016/J.JSSC.2016.05.027.

```
Shankar, A., E-mail: amitshan2009@gmail.com, Rai, D.P., Chettri, Sandeep, Khenata, R., & Thapa, R.K.
```*FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}*. United States. doi:10.1016/J.JSSC.2016.05.027.

```
Shankar, A., E-mail: amitshan2009@gmail.com, Rai, D.P., Chettri, Sandeep, Khenata, R., and Thapa, R.K. Mon .
"FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}". United States. doi:10.1016/J.JSSC.2016.05.027.
```

```
@article{osti_22584188,
```

title = {FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}},

author = {Shankar, A., E-mail: amitshan2009@gmail.com and Rai, D.P. and Chettri, Sandeep and Khenata, R. and Thapa, R.K.},

abstractNote = {We have investigated the electronic structure, elastic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12} using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) approach is used to perform the calculations presented here. The electronic structure calculation suggests an indirect band gap semiconducting nature of the material with energy band gap of 0.08 eV. The analysis of the elastic constants at relaxed positions reveals the ductile nature of the sample material with covalent contribution in the inter-atomic bonding. The narrow band gap semiconducting nature with high value of Seebeck coefficient suggests the possibility of the thermoelectric application of the material. The analysis of the thermal transport properties confirms the result obtained from the energy band structure of the material with high thermopower and dimensionless figure of merit 0.19 at room temperature.},

doi = {10.1016/J.JSSC.2016.05.027},

journal = {Journal of Solid State Chemistry},

number = ,

volume = 240,

place = {United States},

year = {Mon Aug 15 00:00:00 EDT 2016},

month = {Mon Aug 15 00:00:00 EDT 2016}

}