Abstract
The Zintl-phase compounds Zr3 Ni3 Sb4, Hf3 Ni3 Sb4, and Zr3 Pt3 Sb4, are the first compounds discovered in this crystal structure not to contain Y or an f -electron atom. We have attempted to understand their electronic structure by comparison to the more extensively studied half-Heusler compounds such as ZrNiSn. While the half-Heusler compounds have more ionic bonding in its stuffed- NaCl crystal structure compared to the covalent Zintl network, several similarities were found between the calculated electronic structures. These similarities include the nature of the bonding, the formation of the ternary compound by adding Ni (or Pt) atoms into the octahedrally coordinated pockets of a known binary compound, and the gap formation due to Ni (or Pt) d-Zr d hybridization.
| Original language | English |
|---|---|
| Article number | 035111 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 74 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 2006 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Electronic structure of the ternary Zintl-phase compounds Zr3 Ni3 Sb4, Hf3 Ni3 Sb4, and Zr3 Pt3 Sb4 and their similarity to half-Heusler compounds such as ZrNiSn. / Larson, P.; Mahanti, S. D.; Salvador, J.; Kanatzidis, Mercouri G.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 74, No. 3, 035111, 2006.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Electronic structure of the ternary Zintl-phase compounds Zr3 Ni3 Sb4, Hf3 Ni3 Sb4, and Zr3 Pt3 Sb4 and their similarity to half-Heusler compounds such as ZrNiSn
AU - Larson, P.
AU - Mahanti, S. D.
AU - Salvador, J.
AU - Kanatzidis, Mercouri G
PY - 2006
Y1 - 2006
N2 - The Zintl-phase compounds Zr3 Ni3 Sb4, Hf3 Ni3 Sb4, and Zr3 Pt3 Sb4, are the first compounds discovered in this crystal structure not to contain Y or an f -electron atom. We have attempted to understand their electronic structure by comparison to the more extensively studied half-Heusler compounds such as ZrNiSn. While the half-Heusler compounds have more ionic bonding in its stuffed- NaCl crystal structure compared to the covalent Zintl network, several similarities were found between the calculated electronic structures. These similarities include the nature of the bonding, the formation of the ternary compound by adding Ni (or Pt) atoms into the octahedrally coordinated pockets of a known binary compound, and the gap formation due to Ni (or Pt) d-Zr d hybridization.
AB - The Zintl-phase compounds Zr3 Ni3 Sb4, Hf3 Ni3 Sb4, and Zr3 Pt3 Sb4, are the first compounds discovered in this crystal structure not to contain Y or an f -electron atom. We have attempted to understand their electronic structure by comparison to the more extensively studied half-Heusler compounds such as ZrNiSn. While the half-Heusler compounds have more ionic bonding in its stuffed- NaCl crystal structure compared to the covalent Zintl network, several similarities were found between the calculated electronic structures. These similarities include the nature of the bonding, the formation of the ternary compound by adding Ni (or Pt) atoms into the octahedrally coordinated pockets of a known binary compound, and the gap formation due to Ni (or Pt) d-Zr d hybridization.
UR - http://www.scopus.com/inward/record.url?scp=33746104454&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33746104454&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.74.035111
DO - 10.1103/PhysRevB.74.035111
M3 - Article
VL - 74
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 3
M1 - 035111
ER -