First-principles calculation of positron annihilation characteristics in solids: From positron to positronium

Z. Tang; M. Hasegawa; Y. Nagai; M. Saito

doi:10.4028/www.scientific.net/msf.445-446.390

First-principles calculation of positron annihilation characteristics in solids: From positron to positronium

Z. Tang, M. Hasegawa, Y. Nagai, M. Saito

Materials Design Division

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

1 Citation (Scopus)

Abstract

Two schemes to perform first-principles calculations of positron annihilation characteristics in solids are outlined. The schemes are based on two-component density functional theory and use pseudopotential plane waves and full potential linearized augmented plane waves, respectively. To demonstrate the agreement between theory and experiment, a case study of positron annihilation in fee and bcc Cu is presented and the calculated positron lifetime, two-dimensional angular correlation of annihilation radiation (2D-ACAR) distribution, and coincidence Doppler broadening (CDB) are compared with our experiments. It is also described that the positronium in solids can be modeled from the first principles starting from the positronic and electronic structures of the density functional theory.

Original language	English
Title of host publication	Positron Annihilation
Subtitle of host publication	Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13
Editors	Toshio Hyodo, Haruo Saito, Yoshinori Kobayashi, Yasuyuki Nagashima
Publisher	Trans Tech Publications Ltd
Pages	390-394
Number of pages	5
ISBN (Print)	9780878499366
DOIs	https://doi.org/10.4028/www.scientific.net/msf.445-446.390
Publication status	Published - 2004
Event	Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13 - Kyoto, Japan Duration: 2003 Sep 7 → 2003 Sep 12

Publication series

Name	Materials Science Forum
Volume	445-446
ISSN (Print)	0255-5476
ISSN (Electronic)	1662-9752

Other

Other	Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13
Country	Japan
City	Kyoto
Period	03/9/7 → 03/9/12

Keywords

Defects
Electronic Structure
First-Principles Calculation
Momentum Density Distribution
Positron Lifetime
Positronium

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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Tang, Z., Hasegawa, M., Nagai, Y., & Saito, M. (2004). First-principles calculation of positron annihilation characteristics in solids: From positron to positronium. In T. Hyodo, H. Saito, Y. Kobayashi, & Y. Nagashima (Eds.), Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13 (pp. 390-394). (Materials Science Forum; Vol. 445-446). Trans Tech Publications Ltd. https://doi.org/10.4028/www.scientific.net/msf.445-446.390

First-principles calculation of positron annihilation characteristics in solids : From positron to positronium. / Tang, Z.; Hasegawa, M.; Nagai, Y.; Saito, M.

Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13. ed. / Toshio Hyodo; Haruo Saito; Yoshinori Kobayashi; Yasuyuki Nagashima. Trans Tech Publications Ltd, 2004. p. 390-394 (Materials Science Forum; Vol. 445-446).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Tang, Z, Hasegawa, M, Nagai, Y & Saito, M 2004, First-principles calculation of positron annihilation characteristics in solids: From positron to positronium. in T Hyodo, H Saito, Y Kobayashi & Y Nagashima (eds), Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13. Materials Science Forum, vol. 445-446, Trans Tech Publications Ltd, pp. 390-394, Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13, Kyoto, Japan, 03/9/7. https://doi.org/10.4028/www.scientific.net/msf.445-446.390

Tang Z, Hasegawa M, Nagai Y, Saito M. First-principles calculation of positron annihilation characteristics in solids: From positron to positronium. In Hyodo T, Saito H, Kobayashi Y, Nagashima Y, editors, Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13. Trans Tech Publications Ltd. 2004. p. 390-394. (Materials Science Forum). https://doi.org/10.4028/www.scientific.net/msf.445-446.390

Tang, Z. ; Hasegawa, M. ; Nagai, Y. ; Saito, M. / First-principles calculation of positron annihilation characteristics in solids : From positron to positronium. Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13. editor / Toshio Hyodo ; Haruo Saito ; Yoshinori Kobayashi ; Yasuyuki Nagashima. Trans Tech Publications Ltd, 2004. pp. 390-394 (Materials Science Forum).

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abstract = "Two schemes to perform first-principles calculations of positron annihilation characteristics in solids are outlined. The schemes are based on two-component density functional theory and use pseudopotential plane waves and full potential linearized augmented plane waves, respectively. To demonstrate the agreement between theory and experiment, a case study of positron annihilation in fee and bcc Cu is presented and the calculated positron lifetime, two-dimensional angular correlation of annihilation radiation (2D-ACAR) distribution, and coincidence Doppler broadening (CDB) are compared with our experiments. It is also described that the positronium in solids can be modeled from the first principles starting from the positronic and electronic structures of the density functional theory.",

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