Extended Huckel tight-binding calculations of the electronic structure of YbFe<inf>4</inf>Sb<inf>12</inf>, UFe<inf>4</inf>P<inf>12</inf>, and ThFe<inf>4</inf>P<inf>12</inf>

Donald Galván, R. Dilley, B. Maple, A. Posada-Amarillas, Armando Reyes-Serrato, C. Samaniego Reyna

Research output: Contribution to journalArticleResearchpeer-review

Abstract

Calculation of the band structure, total and projected density of states, crystal orbital population analysis (COOP), and Mulliken population analysis were performed for the filled skutterudites YbFe4Sb12, UFe4P12, and ThFe4P12. The calculated energy bands depict a semimetal behavior for YbFe4Sb12 and UFe4P12, and metallic behavior for ThFe4P12. Furthermore, the contributions from each orbital to the total DOS for each compound corroborate these findings. The bonding strength was derived from the COOP analysis between different pairs of atoms, considering nearest neighbor distances between 3.40 and 6.47 Å for YbFe4Sb12, 2.91 and 6.47 Å for UFe4P12, and 2.48 and 5.51 Å for ThFe4P12. Mulliken population analysis suggests ionic behavior for these compounds. © 2003 The American Physical Society.
Original languageAmerican English
JournalPhysical Review B - Condensed Matter and Materials Physics
DOIs
StatePublished - 1 Jan 2003

Fingerprint

Band structure
Electronic structure
Skutterudites
electronic structure
DOS
Metalloids
orbitals
metalloids
Atoms
Crystals
energy bands
crystals
atoms

Cite this

@article{a6b596bde8154ec2a8e7ccc1adefd4d5,
title = "Extended Huckel tight-binding calculations of the electronic structure of YbFe4Sb12, UFe4P12, and ThFe4P12",
abstract = "Calculation of the band structure, total and projected density of states, crystal orbital population analysis (COOP), and Mulliken population analysis were performed for the filled skutterudites YbFe4Sb12, UFe4P12, and ThFe4P12. The calculated energy bands depict a semimetal behavior for YbFe4Sb12 and UFe4P12, and metallic behavior for ThFe4P12. Furthermore, the contributions from each orbital to the total DOS for each compound corroborate these findings. The bonding strength was derived from the COOP analysis between different pairs of atoms, considering nearest neighbor distances between 3.40 and 6.47 {\AA} for YbFe4Sb12, 2.91 and 6.47 {\AA} for UFe4P12, and 2.48 and 5.51 {\AA} for ThFe4P12. Mulliken population analysis suggests ionic behavior for these compounds. {\circledC} 2003 The American Physical Society.",
author = "Donald Galv{\'a}n and R. Dilley and B. Maple and A. Posada-Amarillas and Armando Reyes-Serrato and {Samaniego Reyna}, C.",
year = "2003",
month = "1",
day = "1",
doi = "10.1103/PhysRevB.68.115110",
language = "American English",
journal = "Physical Review B - Condensed Matter and Materials Physics",
issn = "1098-0121",
publisher = "American Physical Society",

}

Extended Huckel tight-binding calculations of the electronic structure of YbFe<inf>4</inf>Sb<inf>12</inf>, UFe<inf>4</inf>P<inf>12</inf>, and ThFe<inf>4</inf>P<inf>12</inf> / Galván, Donald; Dilley, R.; Maple, B.; Posada-Amarillas, A.; Reyes-Serrato, Armando; Samaniego Reyna, C.

In: Physical Review B - Condensed Matter and Materials Physics, 01.01.2003.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - Extended Huckel tight-binding calculations of the electronic structure of YbFe4Sb12, UFe4P12, and ThFe4P12

AU - Galván, Donald

AU - Dilley, R.

AU - Maple, B.

AU - Posada-Amarillas, A.

AU - Reyes-Serrato, Armando

AU - Samaniego Reyna, C.

PY - 2003/1/1

Y1 - 2003/1/1

N2 - Calculation of the band structure, total and projected density of states, crystal orbital population analysis (COOP), and Mulliken population analysis were performed for the filled skutterudites YbFe4Sb12, UFe4P12, and ThFe4P12. The calculated energy bands depict a semimetal behavior for YbFe4Sb12 and UFe4P12, and metallic behavior for ThFe4P12. Furthermore, the contributions from each orbital to the total DOS for each compound corroborate these findings. The bonding strength was derived from the COOP analysis between different pairs of atoms, considering nearest neighbor distances between 3.40 and 6.47 Å for YbFe4Sb12, 2.91 and 6.47 Å for UFe4P12, and 2.48 and 5.51 Å for ThFe4P12. Mulliken population analysis suggests ionic behavior for these compounds. © 2003 The American Physical Society.

AB - Calculation of the band structure, total and projected density of states, crystal orbital population analysis (COOP), and Mulliken population analysis were performed for the filled skutterudites YbFe4Sb12, UFe4P12, and ThFe4P12. The calculated energy bands depict a semimetal behavior for YbFe4Sb12 and UFe4P12, and metallic behavior for ThFe4P12. Furthermore, the contributions from each orbital to the total DOS for each compound corroborate these findings. The bonding strength was derived from the COOP analysis between different pairs of atoms, considering nearest neighbor distances between 3.40 and 6.47 Å for YbFe4Sb12, 2.91 and 6.47 Å for UFe4P12, and 2.48 and 5.51 Å for ThFe4P12. Mulliken population analysis suggests ionic behavior for these compounds. © 2003 The American Physical Society.

U2 - 10.1103/PhysRevB.68.115110

DO - 10.1103/PhysRevB.68.115110

M3 - Article

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

SN - 1098-0121

ER -