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MPC and Ewald DMC energies per atom in the CCMH and KZK schemes. The lines are 3rd order Birch-Murnaghan fits to the data points.
The variation of E(u) with the O displacement for the IR (TO) mode of c-TiO2, calculated within DMC. The calculations were performed at the zero-pressure volume obtained from the DMC equation of state.
The structural properties of rutile TiO2 at zero pressure. a and c are the lattice parameters of the crystal, u is the internal parameter, and V is the volume per cell.
The Raman modes of rutile TiO2 at zero pressure.
The calculated lattice parameter (a), bulk modulus (B0), the first pressure derivative of bulk modulus (), and the equilibrium volume (V0) of c-TiO2 at zero pressure.
The Excitation energies at the Γ and X wave vectors of c-TiO2. The statistical error bars on the DMC energies are ±0.07 eV. is the width of the valance band at the Γ point calculated via indirect excitations to , and is the width of the two highest valance bands at the X-point calculated via indirect excitations to .
The frequency of the IR mode of c-TiO2 at zero pressure calculated using the frozen phonon method and the Demo-Phonon (Ref. 45) and WIEN2k codes.
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