Structure and bonding of M 2SbP (M=Ti,Zr,Hf)

Denis Music; Zhimei Sun; Jochen M. Schneider

doi:10.1103/PhysRevB.71.092102

Structure and bonding of M ₂SbP (M=Ti,Zr,Hf)

Denis Music^*
, Zhimei Sun
, Jochen M. Schneider

^*Corresponding author for this work

RWTH Aachen University

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

Using ab initio calculations, we have studied the chemical bonding and elastic properties of M ₂SbP (space group P6 ₃/mmc, prototype Cr ₂AlC), where M=Ti, Zr, and Hf. The bonding is of covalent-ionic nature with the presence of metallic character. These compounds exhibit nanolaminated structure where MP layers are interleaved with Sb. While the structure is identical, both the bonding and the elastic properties of these phosphides are similar to the so-called MAX phases [M. W. Barsoum, Prog. Solid State Chem. 28, 201 (2000)].

Original language	English
Article number	092102
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	71
Issue number	9
DOIs	https://doi.org/10.1103/PhysRevB.71.092102
State	Published - 1 Mar 2005
Externally published	Yes

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title = "Structure and bonding of M 2SbP (M=Ti,Zr,Hf)",

abstract = "Using ab initio calculations, we have studied the chemical bonding and elastic properties of M 2SbP (space group P6 3/mmc, prototype Cr 2AlC), where M=Ti, Zr, and Hf. The bonding is of covalent-ionic nature with the presence of metallic character. These compounds exhibit nanolaminated structure where MP layers are interleaved with Sb. While the structure is identical, both the bonding and the elastic properties of these phosphides are similar to the so-called MAX phases [M. W. Barsoum, Prog. Solid State Chem. 28, 201 (2000)].",

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AU - Music, Denis

AU - Sun, Zhimei

AU - Schneider, Jochen M.

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N2 - Using ab initio calculations, we have studied the chemical bonding and elastic properties of M 2SbP (space group P6 3/mmc, prototype Cr 2AlC), where M=Ti, Zr, and Hf. The bonding is of covalent-ionic nature with the presence of metallic character. These compounds exhibit nanolaminated structure where MP layers are interleaved with Sb. While the structure is identical, both the bonding and the elastic properties of these phosphides are similar to the so-called MAX phases [M. W. Barsoum, Prog. Solid State Chem. 28, 201 (2000)].

AB - Using ab initio calculations, we have studied the chemical bonding and elastic properties of M 2SbP (space group P6 3/mmc, prototype Cr 2AlC), where M=Ti, Zr, and Hf. The bonding is of covalent-ionic nature with the presence of metallic character. These compounds exhibit nanolaminated structure where MP layers are interleaved with Sb. While the structure is identical, both the bonding and the elastic properties of these phosphides are similar to the so-called MAX phases [M. W. Barsoum, Prog. Solid State Chem. 28, 201 (2000)].

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U2 - 10.1103/PhysRevB.71.092102

DO - 10.1103/PhysRevB.71.092102

M3 - 文章

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

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M1 - 092102

ER -

Structure and bonding of M ₂SbP (M=Ti,Zr,Hf)

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