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cond-mat.mtrl-sci2003★ 18 cited
Investigation of the Jahn-Teller Transition in TiF3 using Density Functional Theory
Vasili Perebeinos, Tom Vogt
We use first principles density functional theory to calculate electronic and magnetic properties of TiF3 using the full potential linearized augmented plane wave method. The LDA a…
cond-mat.mtrl-sci2003★ 19 cited
Density Functional Study of Cubic to Rhombohedral Transition in -AlF
Yiing-Rei Chen, Vasili Perebeinos, Philip B. Allen
Under heating, -AlF undergoes a structural phase transition from rhombohedral to cubic at temperature around 730 K. The density functional method is used to examine the…