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.

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 -