Phase stability and thermoelectric properties of the mineral FeS 2: An Ab initio study

Gudelli, V K and V, Kanchana and Appalakondaiah, S and Vaitheeswaran, G and Valsakumar, M C (2013) Phase stability and thermoelectric properties of the mineral FeS 2: An Ab initio study. Journal of Physical Chemistry C, 117 (41). pp. 2120-2131. ISSN 1932-7447

Full text not available from this repository. (Request a copy)


First-principles calculations were carried out to study the phase stability and thermoelectric properties of the naturally occurring marcasite phase of FeS2 at ambient conditions as well as under pressure. Two distinct density functional approaches were used to investigate these properties. The plane wave pseudopotential approach was used to study the phase stability and structural, elastic, and vibrational properties. The full potential linear augment plane wave method has been used to study the electronic structure and thermoelectric properties. From the total energy calculations, it is clearly seen that marcasite FeS2 is stable at ambient conditions, and it undergoes a first-order phase transition to pyrite FeS2 at around 3.7 GPa with a volume collapse of about 3%. The calculated ground-state properties, such as lattice parameters, bond lengths, and bulk modulus of marcasite FeS2, agree quite well with experimental values. In addition, phonon dispersion curves unambiguously indicated that the marcasite phase is stable under ambient conditions. Furthermore, we did not observe any phonon softening across the marcasite-to-pyrite transition. The possible reason for the transition was analyzed in the present study, which has not been attempted previously. In addition, we calculated the electronic structure and thermoelectric properties of both marcasite and pyrite FeS2. We found a high thermopower for both phases, especially with p-type doping, which enabled us to predict that FeS2 might have promising applications as a good thermoelectric material

[error in script]
IITH Creators:
IITH CreatorsORCiD
Item Type: Article
Uncontrolled Keywords: Density-functional approach; First-order phase transitions; First-principles calculation; Phonon dispersion curves; Plane wave pseudopotential; Thermo-Electric materials; Thermoelectric properties; Total energy calculation
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 19 Nov 2014 09:16
Last Modified: 14 Aug 2017 08:59
Publisher URL:
OA policy:
Related URLs:

Actions (login required)

View Item View Item
Statistics for RAIITH ePrint 857 Statistics for this ePrint Item