Favorable formation of the C49-TiSi2 phase on Si(001) determined by first-principles calculations

B. D. Yu; Yoshiyuki Miyamoto; Osamu Sugino; T. Sasaki; T. Ohno

doi:10.1063/1.121005

Favorable formation of the C49-TiSi₂ phase on Si(001) determined by first-principles calculations

B. D. Yu, Yoshiyuki Miyamoto, Osamu Sugino, T. Sasaki, T. Ohno

Department of Physics

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

11 Scopus citations

Abstract

Using first-principles total-energy calculations, we investigated the atomic structure of a very thin Ti film on Si(001) and their intermixing. Our calculations show that the Ti film forms a pseudomorphic body-centered-tetragonal structure on Si(001). We found that intermixing of Ti and Si atoms energetically favors the formation of a C49-TiSi₂ phase. We propose a plausible explanation of how the C49-TiSi₂ phase and the interfacial structure between C49 phase and Si(001) are formed. We discuss why the transformation of the C49 phase into the C54 phase is inhibited when the TiSi₂ dimensions reach the submicron region.

Original language	English
Pages (from-to)	1176-1178
Number of pages	3
Journal	Applied Physics Letters
Volume	72
Issue number	10
DOIs	https://doi.org/10.1063/1.121005
State	Published - 1998

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title = "Favorable formation of the C49-TiSi2 phase on Si(001) determined by first-principles calculations",

abstract = "Using first-principles total-energy calculations, we investigated the atomic structure of a very thin Ti film on Si(001) and their intermixing. Our calculations show that the Ti film forms a pseudomorphic body-centered-tetragonal structure on Si(001). We found that intermixing of Ti and Si atoms energetically favors the formation of a C49-TiSi2 phase. We propose a plausible explanation of how the C49-TiSi2 phase and the interfacial structure between C49 phase and Si(001) are formed. We discuss why the transformation of the C49 phase into the C54 phase is inhibited when the TiSi2 dimensions reach the submicron region.",

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year = "1998",

doi = "10.1063/1.121005",

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journal = "Applied Physics Letters",

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T1 - Favorable formation of the C49-TiSi2 phase on Si(001) determined by first-principles calculations

AU - Yu, B. D.

AU - Miyamoto, Yoshiyuki

AU - Sugino, Osamu

AU - Sasaki, T.

AU - Ohno, T.

PY - 1998

Y1 - 1998

N2 - Using first-principles total-energy calculations, we investigated the atomic structure of a very thin Ti film on Si(001) and their intermixing. Our calculations show that the Ti film forms a pseudomorphic body-centered-tetragonal structure on Si(001). We found that intermixing of Ti and Si atoms energetically favors the formation of a C49-TiSi2 phase. We propose a plausible explanation of how the C49-TiSi2 phase and the interfacial structure between C49 phase and Si(001) are formed. We discuss why the transformation of the C49 phase into the C54 phase is inhibited when the TiSi2 dimensions reach the submicron region.

AB - Using first-principles total-energy calculations, we investigated the atomic structure of a very thin Ti film on Si(001) and their intermixing. Our calculations show that the Ti film forms a pseudomorphic body-centered-tetragonal structure on Si(001). We found that intermixing of Ti and Si atoms energetically favors the formation of a C49-TiSi2 phase. We propose a plausible explanation of how the C49-TiSi2 phase and the interfacial structure between C49 phase and Si(001) are formed. We discuss why the transformation of the C49 phase into the C54 phase is inhibited when the TiSi2 dimensions reach the submicron region.

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DO - 10.1063/1.121005

M3 - Article

AN - SCOPUS:0000868165

SN - 0003-6951

VL - 72

SP - 1176

EP - 1178

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 10

ER -

Favorable formation of the C49-TiSi₂ phase on Si(001) determined by first-principles calculations

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