SCF MS X-ALPHA DETERMINATION OF IONIZATION ENERGIES AND ATOMIC POPULATIONS OF OCTAHEDRAL TIO-6(-8) CLUSTER

被引：9
作者：
MICHELCALENDINI, FM [1 ]
CHERMETTE, H [1 ]
PERTOSA, P [1 ]
机构：
[1] UNIV LYON 1,INST PHYS NUCL & IN2P3,F-69621 VILLEURBANNE,FRANCE
来源：
SOLID STATE COMMUNICATIONS | 1979年 / 31卷 / 01期
关键词：
D O I：
10.1016/0038-1098(79)90533-7
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The ionization energies of titanium and oxygen states in BaTiO3 crystal have been investigated through the self-consistent-field-Xα-scattered-wave (SCF MS Xα) method, with the Slater transition state model, applied to a TiO-86 cluster of octaedral symmetry. Ionization energies and electronic charge distribution are compared to XPS data and related to results obtained from tight-binding band computations. © 1979.
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页码：55 / 58
页数：4
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