TY - GEN
T1 - First-principles calculation of positron annihilation characteristics in solids
T2 - Positron Annihilation: Proceedings of the 13th International Conference on Positron Annihilation, ICPA-13
AU - Tang, Z.
AU - Hasegawa, M.
AU - Nagai, Y.
AU - Saito, M.
N1 - Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2004
Y1 - 2004
N2 - 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.
AB - 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.
KW - Defects
KW - Electronic Structure
KW - First-Principles Calculation
KW - Momentum Density Distribution
KW - Positron Lifetime
KW - Positronium
UR - http://www.scopus.com/inward/record.url?scp=3142764075&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=3142764075&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/msf.445-446.390
DO - 10.4028/www.scientific.net/msf.445-446.390
M3 - Conference contribution
AN - SCOPUS:3142764075
SN - 9780878499366
T3 - Materials Science Forum
SP - 390
EP - 394
BT - Positron Annihilation
A2 - Hyodo, Toshio
A2 - Saito, Haruo
A2 - Kobayashi, Yoshinori
A2 - Nagashima, Yasuyuki
PB - Trans Tech Publications Ltd
Y2 - 7 September 2003 through 12 September 2003
ER -