Calculation of chemical bond parameters in La1−xCaxCrO3 (0.0≤x≤0.3)

✍ Scribed by Z. J. Wu; S. Y. Zhang

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 138 KB
• Volume: 73
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)73:5<433::aid-qua6>3.0.co;2-q

✦ Synopsis

The chemical bond parameters, that is, bond covalency, bond Ž susceptibility, and macroscopic linear susceptibility of La Ca CrO x s 0.0, 0.1, 0.2, 1yx x 3 . 0.3 has been calculated using a semiempirical method. This method is the generalization of the dielectric description theory proposed by Phillips, Van Vechten, Levine, and Ž . Tanaka PVLT . In the calculation of bond valence, two schemes were adopted. One is the Ž . bond valence sums BVS scheme, and the other is the equal-valence scheme. Both schemes suggest that for the title compounds bond covalency and bond susceptibility are mainly influenced by bond valence and are insensitive to the Ca doping level or structural change. Larger bond valences usually result in higher bond covalency and Ž bond susceptibility. The macroscopic linear susceptibility increases only slightly for BVS . scheme with the increasing Ca doping level.