Investigation of electronic structure and chemical bonding of intermetallic Pd2HfIn: An ab-initio study

Amreen Bano; N. K. Gaur

doi:10.1063/1.5033029

Investigation of electronic structure and chemical bonding of intermetallic Pd₂HfIn: An ab-initio study

Amreen Bano, N. K. Gaur

Barkatullah University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Scopus citations

Abstract

Ab-initio calculations are carried out to study the electronic and chemical bonding properties of Intermetallic full Heusler compound Pd₂HfIn which crystallizes in F-43m structure. All calculations are performed by using density functional theory (DFT) based code Quantum Espresso. Generalized gradient approximations (GGA) of Perdew- Burke- Ernzerhof (PBE) have been adopted for exchange-correlation potential. Calculated electronic band structure reveals the metallic character of the compound. From partial density of states (PDoS), we found the presence of relatively high intensity electronic states of 4d-Pd atom at Fermi level. We have found a pseudo-gap just abouve the Fermi level and N(E) at Fermi level is observed to be 0.8 states/eV, these finding indicates the existence of superconducting character in Pd₂HfIn.

Original language	English
Title of host publication	2nd International Conference on Condensed Matter and Applied Physics, ICC 2017
Editors	Manoj Singh Shekhawat, Sudhir Bhardwaj, Bhuvneshwer Suthar
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735416482
DOIs	https://doi.org/10.1063/1.5033029
State	Published - 8 May 2018
Externally published	Yes
Event	2nd International Conference on Condensed Matter and Applied Physics, ICC 2017 - Bikaner, India Duration: 24 Nov 2017 → 25 Nov 2017

Publication series

Name	AIP Conference Proceedings
Volume	1953
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	2nd International Conference on Condensed Matter and Applied Physics, ICC 2017
Country/Territory	India
City	Bikaner
Period	24/11/17 → 25/11/17

Bibliographical note

Publisher Copyright:
© 2018 Author(s).

Funding

The author AB highly acknowledges University Grants Commission (UGC), New Delhi, India for providing financial support through Maulana Azad National Fellowship (MANF). AB would also like to acknowledge Mr. Anchit Modi for fruitful discussions during the beginning of this work.

Funders	Funder number
University Grants Commission

Access to Document

10.1063/1.5033029

Cite this

Bano, A., & Gaur, N. K. (2018). Investigation of electronic structure and chemical bonding of intermetallic Pd₂HfIn: An ab-initio study. In M. S. Shekhawat, S. Bhardwaj, & B. Suthar (Eds.), 2nd International Conference on Condensed Matter and Applied Physics, ICC 2017 Article 110004 (AIP Conference Proceedings; Vol. 1953). American Institute of Physics Inc.. https://doi.org/10.1063/1.5033029

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Bano, A & Gaur, NK 2018, Investigation of electronic structure and chemical bonding of intermetallic Pd₂HfIn: An ab-initio study. in MS Shekhawat, S Bhardwaj & B Suthar (eds), 2nd International Conference on Condensed Matter and Applied Physics, ICC 2017., 110004, AIP Conference Proceedings, vol. 1953, American Institute of Physics Inc., 2nd International Conference on Condensed Matter and Applied Physics, ICC 2017, Bikaner, India, 24/11/17. https://doi.org/10.1063/1.5033029

Investigation of electronic structure and chemical bonding of intermetallic Pd₂HfIn: An ab-initio study. / Bano, Amreen; Gaur, N. K.
2nd International Conference on Condensed Matter and Applied Physics, ICC 2017. ed. / Manoj Singh Shekhawat; Sudhir Bhardwaj; Bhuvneshwer Suthar. American Institute of Physics Inc., 2018. 110004 (AIP Conference Proceedings; Vol. 1953).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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