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

Amreen Bano, N. K. Gaur

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 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 languageEnglish
Title of host publication2nd International Conference on Condensed Matter and Applied Physics, ICC 2017
EditorsManoj Singh Shekhawat, Sudhir Bhardwaj, Bhuvneshwer Suthar
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735416482
DOIs
StatePublished - 8 May 2018
Externally publishedYes
Event2nd International Conference on Condensed Matter and Applied Physics, ICC 2017 - Bikaner, India
Duration: 24 Nov 201725 Nov 2017

Publication series

NameAIP Conference Proceedings
Volume1953
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference2nd International Conference on Condensed Matter and Applied Physics, ICC 2017
Country/TerritoryIndia
CityBikaner
Period24/11/1725/11/17

Bibliographical note

Publisher Copyright:
© 2018 Author(s).

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