Investigation on Ge5-xSbxTe5 phase-change materials by first-principles method

Naihua Miao; Baisheng Sa; Jian Zhou; Lihua Xu; Zhimei Sun; Rajeev Ahuja

doi:10.1007/s00339-010-5709-x

Investigation on Ge_5-xSb_xTe₅ phase-change materials by first-principles method

Naihua Miao
, Baisheng Sa
, Jian Zhou
, Lihua Xu
, Zhimei Sun^*
, Rajeev Ahuja

^*Corresponding author for this work

Xiamen University
University of Science and Technology Beijing
Uppsala University

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

7 Scopus citations

Abstract

The structure stability and chemical bonding of Ge_5-xSb _xTe₅ (x = 0, 1, 2) phase-change alloys were studied by ab initio calculations. By analyzing formation energies, density of states and electron localization function, we have shown that the chemical bonding character of Ge₄Sb₁Te₅ is quite similar to that of GeTe and hence a NaCl crystalline state is expected. The introduction of extra electrons by Sb in Ge₄Sb₁Te₅ and Ge ₃Sb₂Te₅ results in states at the Fermi Level. With increasing Sb contents as in Ge₃Sb₂Te₅, the chemical bonding becomes rather inhomogeneous.

Original language	English
Pages (from-to)	961-964
Number of pages	4
Journal	Applied Physics A: Materials Science and Processing
Volume	99
Issue number	4
DOIs	https://doi.org/10.1007/s00339-010-5709-x
State	Published - Jun 2010
Externally published	Yes

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@article{17bdc4e48a8f49da924bb7c0362ad21d,

title = "Investigation on Ge5-xSbxTe5 phase-change materials by first-principles method",

abstract = "The structure stability and chemical bonding of Ge5-xSb xTe5 (x = 0, 1, 2) phase-change alloys were studied by ab initio calculations. By analyzing formation energies, density of states and electron localization function, we have shown that the chemical bonding character of Ge4Sb1Te5 is quite similar to that of GeTe and hence a NaCl crystalline state is expected. The introduction of extra electrons by Sb in Ge4Sb1Te5 and Ge 3Sb2Te5 results in states at the Fermi Level. With increasing Sb contents as in Ge3Sb2Te5, the chemical bonding becomes rather inhomogeneous.",

author = "Naihua Miao and Baisheng Sa and Jian Zhou and Lihua Xu and Zhimei Sun and Rajeev Ahuja",

year = "2010",

month = jun,

doi = "10.1007/s00339-010-5709-x",

language = "英语",

volume = "99",

pages = "961--964",

journal = "Applied Physics A: Materials Science and Processing",

issn = "0947-8396",

publisher = "Springer Heidelberg",

number = "4",

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TY - JOUR

T1 - Investigation on Ge5-xSbxTe5 phase-change materials by first-principles method

AU - Miao, Naihua

AU - Sa, Baisheng

AU - Zhou, Jian

AU - Xu, Lihua

AU - Sun, Zhimei

AU - Ahuja, Rajeev

PY - 2010/6

Y1 - 2010/6

N2 - The structure stability and chemical bonding of Ge5-xSb xTe5 (x = 0, 1, 2) phase-change alloys were studied by ab initio calculations. By analyzing formation energies, density of states and electron localization function, we have shown that the chemical bonding character of Ge4Sb1Te5 is quite similar to that of GeTe and hence a NaCl crystalline state is expected. The introduction of extra electrons by Sb in Ge4Sb1Te5 and Ge 3Sb2Te5 results in states at the Fermi Level. With increasing Sb contents as in Ge3Sb2Te5, the chemical bonding becomes rather inhomogeneous.

AB - The structure stability and chemical bonding of Ge5-xSb xTe5 (x = 0, 1, 2) phase-change alloys were studied by ab initio calculations. By analyzing formation energies, density of states and electron localization function, we have shown that the chemical bonding character of Ge4Sb1Te5 is quite similar to that of GeTe and hence a NaCl crystalline state is expected. The introduction of extra electrons by Sb in Ge4Sb1Te5 and Ge 3Sb2Te5 results in states at the Fermi Level. With increasing Sb contents as in Ge3Sb2Te5, the chemical bonding becomes rather inhomogeneous.

UR - https://www.scopus.com/pages/publications/77954886617

U2 - 10.1007/s00339-010-5709-x

DO - 10.1007/s00339-010-5709-x

M3 - 文章

AN - SCOPUS:77954886617

SN - 0947-8396

VL - 99

SP - 961

EP - 964

JO - Applied Physics A: Materials Science and Processing

JF - Applied Physics A: Materials Science and Processing

IS - 4

ER -

Investigation on Ge_5-xSb_xTe₅ phase-change materials by first-principles method

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