Positron annihilation in high-Tcsuperconductors

Abstract

We report ab initio calculations of positron wave functions in the high-$T_c$ superconductors ${\mathrm{YBa}}_2$ ${\mathrm{Cu}}_3$ ${\mathrm{O}}_7$, ${\mathrm{Bi}}_2$ ${\mathrm{Sr}}_2$ ${\mathrm{CaCu}}_2$ ${\mathrm{O}}_8$, and ${\mathrm{Tl}}_2$ ${\mathrm{Ba}}_2$ ${\mathrm{CaCu}}_2$ ${\mathrm{O}}_8$ using the general potential linearized augmented plane-wave method. The calculated positron wave functions are fairly insensitive to whether or not electron-positron correlation is included in the calculation for ${\mathrm{YBa}}_2$ ${\mathrm{Cu}}_3$ ${\mathrm{O}}_7$ and ${\mathrm{Tl}}_2$ ${\mathrm{Ba}}_2$ ${\mathrm{CaCu}}_2$ ${\mathrm{O}}_8$, but the calculated positron density is quite sensitive to correlation in ${\mathrm{Bi}}_2$ ${\mathrm{Sr}}_2$ ${\mathrm{CaCu}}_2$ ${\mathrm{O}}_8$. While the positron wave function samples primarily the chain region in ${\mathrm{YBa}}_2$ ${\mathrm{Cu}}_3$ ${\mathrm{O}}_7$, the results indicate that positrons should be good probes of the Cu-O layer-derived electronic states near the Fermi energy in ${\mathrm{Tl}}_2$ ${\mathrm{Ba}}_2$ ${\mathrm{CaCu}}_2$ ${\mathrm{O}}_8$ since a large overlap with these states is predicted.