Carrier doping model for La2 − xSrxNiO4

✍ Scribed by Shigenori Tanaka; Yuichi Motoi

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 475 KB
• Volume: 234
• Category: Article
• ISSN: 0921-4534
• DOI: 10.1016/0921-4534(94)90585-1

✦ Synopsis

We develop a semiempirical computational scheme for analyzing the charge distribution and the carder doping in multinary transition-metal oxides on the basis of the fractional-valency ionic crystal model, in which the optimization of charge partitioning is efficiently carded out with the simplex method. The adequacy and limitation of linear and nonlinear interpolation schemes for the atomic energy of fractionally-charged ions are comparatively assessed through a benchmark application to NiO. The proposed models are then applied to the analysis of the charge transfer in La2_~Sr~liO4 compared with La2_xSrxCuO4. In the two systems, the behaviors of the hole doping into the conduction plane are quantitatively similar, which is consistent with the experimental suggestion that the remarkable difference in the properties of the insulator-to-metal transition between them should be ascribed to the difference in the mobility of the holes doped in the plane.