Electronic structure ofBaCu2As2andSrCu2As

Ba(Zn1−2xMnxCux)2As2: A Bulk Form Diluted Ferromagnetic Semiconductor with Mn and Cu Codoping at Zn Sites

“…The 3 d shell of Cu is completely filled with 3 d 10 electronic configurations2829. Therefore, the valence of Cu in 122-type arsenides is +1 with nonmagnetic state S = 02829. The paramagnetic state of Ba(Zn 0.9 Cu 0.1 ) 2 As 2 are consistent with the previous reports2829.…”

“…This feature has also been observed in LaZnAsO, where doping Mn or Fe only does not result in ferromagnetic ordering812. The magnetic character of Cu in 122-type arsenides has been investigated by density functional calculations28 and intensive transport properties measurements29. Cu 3 d bands are ~3 eV below Fermi energy ( E F ), and contribute little to the density of states at E F 28.…”

“…The magnetic character of Cu in 122-type arsenides has been investigated by density functional calculations28 and intensive transport properties measurements29. Cu 3 d bands are ~3 eV below Fermi energy ( E F ), and contribute little to the density of states at E F 28. The 3 d shell of Cu is completely filled with 3 d 10 electronic configurations2829.…”

“…Cu 3 d bands are ~3 eV below Fermi energy ( E F ), and contribute little to the density of states at E F 28. The 3 d shell of Cu is completely filled with 3 d 10 electronic configurations2829. Therefore, the valence of Cu in 122-type arsenides is +1 with nonmagnetic state S = 02829.…”

Electronic band structure of SrCu4As2and KCu4AsHadjiev1, Lv2, Chu3 2011Phys. Rev. B4020View full textAdd to dashboardCite

“…Indeed, the Cu 3d bands in CuAs-122 are located at 3 eV below E F , the Cu d shell is fully occupied and gives little contribution to E F , and CuAs-122 are sp-band metals. 12 Nevertheless, we believe that further DFT studies of the CuAs system will shed more light on the bonding in the CuAs system, particularly in view of the existence of closely related to CuAs-122 but more complex KCu 4 As 2 (Ref. 13) and SrCu 4 As 2 (Ref.…”