NDLI: Thermoelectric properties of marcasite and pyrite FeX<sub>2</sub> (X = Se, Te): a first principle study

Content Provider	Royal Society of Chemistry (RSC)
Author	Vaitheeswaran, G. Gudelli, Vijay Kumar Mahanti, S. D. Kanchana, V. Valsakumar, M. C.
Copyright Year	2014
Abstract	Electronic structure and thermoelectric properties of marcasite (m) and synthetic pyrite (p) phases of FeX2 (X = Se, Te) have been investigated using first principles density functional theory and Boltzmann transport equation. The plane wave pseudopotential approximation was used to study the structural properties and full-potential linear augmented plane wave method was used to obtain the electronic structure and thermoelectric properties (thermopower and power factor scaled by relaxation time). From total energy calculations we find that m-FeSe2 and m-FeTe2 are stable at ambient conditions and no structural transition from marcasite to pyrite is seen under the application of hydrostatic pressure. The calculated ground state structural properties agree quite well with available experiments. From the calculated thermoelectric properties, we find that both m and p forms are good candidates for thermoelectric applications. However, hole doped m-FeSe2 appears to be the best among all the four systems.
Starting Page	9424
Ending Page	9431
Page Count	8
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	4
Issue Number	19
Journal	RSC Advances
DOI	10.1039/c3ra46248j
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Thermoelectric effect Boltzmann equation Hydrostatics Pyrite Wave method Pseudopotential Plane wave Marcasite Density functional theory Power factor
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): a first principle study

Thermoelectric properties of marcasite and pyrite FeX$_2$(X=Se,Te): A first principle study

High Thermoelectric Performance of a Novel γ-PbSnX₂ (X = S, Se, Te) Monolayer: Predicted Using First Principles.

Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS₂: a combined experimental and theoretical electron density study

Thermoelectric properties of heavy fermion CeRhIn₅ using density functional theory combined with semiclassical Boltzmann theory.

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te).

Epitaxial marcasite on pyrite from rensselaer ' indiana.

Thermoelectric properties of marcasite and pyrite FeX₂ (X = Se, Te): a first principle study

Similar Documents

Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): a first principle study

Thermoelectric properties of marcasite and pyrite FeX$_2$(X=Se,Te): A first principle study

High Thermoelectric Performance of a Novel γ-PbSnX2 (X = S, Se, Te) Monolayer: Predicted Using First Principles.

Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study

Thermoelectric properties of heavy fermion CeRhIn5 using density functional theory combined with semiclassical Boltzmann theory.

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te).

Epitaxial marcasite on pyrite from rensselaer ' indiana.

Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): a first principle study

High Thermoelectric Performance of a Novel γ-PbSnX₂ (X = S, Se, Te) Monolayer: Predicted Using First Principles.

Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS₂: a combined experimental and theoretical electron density study

Thermoelectric properties of heavy fermion CeRhIn₅ using density functional theory combined with semiclassical Boltzmann theory.

Thermoelectric properties of marcasite and pyrite FeX₂ (X = Se, Te): a first principle study