Research Article
First Principles Computations of Second-Order Elastic Constants (SOEC) and Equations of State of Rutile TiO2
Table 4
Equation of state results for rutile TiO2 with the Birch Murnaghan third-order equation. The energy-volume curve was fitted with eleven points, and the range of volume around equilibrium was chosen as ±10% using basis sets 1 and 2 (computational results with basis 2 shown in even-numbered rows). (See Sections 2, 3, 5, and 7). The value of the bulk modulus, , calculated separately, is given in the last column for comparison.
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