Journal
JOURNAL OF STRUCTURAL CHEMISTRY
Volume 44, Issue 2, Pages 180-186Publisher
PLEIADES PUBLISHING INC
DOI: 10.1023/A:1025530203737
Keywords
electronic structure; ab initio calculations; titanates; metatitanic acid
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The linear muffin-tin orbitals method in a tight binding approximation and extended Ruckel theory are used to study the electronic structure and chemical bonding of lithium titanate (Li2TiO3) and its protonated analogs (Li1.75H0.25TiO3 and H2TiO3). The effect of protons on electron spectrum characteristics and bond strength are investigated for the monoclinic and cubic phases of lithium titanate. Phase stability is evaluated by cohesion energy calculations.
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