Readme file for data relating to Chemical Control of Correlated Metals as Transparent Conductors.

Thin Film Deposition: SrMoO3 and CaMoO3 films were deposited via pulsed laser deposition on SrTiO3 (001) substrates. Dense ceramic targets of SrMoO4 and CaMoO4 were prepared via conventional solid state synthesis. A reducing environment of 2.5% H2 in Ar was used at 0.3 mTorr in order to reduce the Mo6+ oxidation state of the target to the Mo4+ state of the targeted perovskite phase as demonstrated in previous reports. A nominal substrate temperature of 650 °C was used with a laser fluence of 1.3 J cm?2 at a rate of 1 Hz. Both films presented a metallic luster with a red and brown shade for the SrMoO3 and CaMoO3 films, respectively.

Structural Characterization: The quality of the films was assessed using X-ray diffraction using a Rigaku SmartLab diffractometer including out-of-plane large angle scans, reciprocal space mapping, reflectivity, and rocking curve analysis. The surface morphology of the film was studied by atomic force microscopy with an Agilent 5600LS Microscope.

Electrical Properties: Resistivity and Hall resistance as a function of temperature were collected from 300 to 5 K in the Van der Pauw configuration using a Quantum Design Physical Property Measurement System. To extract the Hall resistance the magnetic field was varied from ?14 to 14 T and the antisymmetric part of the measured resistivity was calculated.

AFM: topology was measured on an Agilent 5600LS atomic force microscope, data can be opened in any open source AFM software.

Optical Properties: Ellipsometry in the UV–NIR range was performed using a J. A. Woollam M200UI with a wavelength range of 240 to 1700 nm (0.73–5.14 eV).

Computational Methods: The plane-wave based DFT calculations were carried out using the Vienna Ab initio simulation package (VASP)[20] with the projector augmented wave method[21] to treat core electrons. The s and p semicore states were treated as valence states for all elements except for oxygen. A plane-wave cutoff energy of 550 eV was used throughout, with the Perdew–Burke–Ernzerhof (PBE) functional.[22] 32 × 32 × 32 k-point grids were used for cubic SrVO3 and SrMoO3, and a 23 × 16 × 23 k-point grid for the orthorhombic CaMoO3. Unit cell parameters and atomic positions were optimized until the magnitude of all forces fell below 0.001 eV Å-1. The high-symmetry paths of k-points used for band structure plots were created using automatic-flow for materials discovery (AFLOW).[23] Transition matrix elements and the frequency dependent dielectric constant were computed following exact diagonalization of all 80 bands, neglecting local field effects.[24]

[20] G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169. 
[21] G. Kresse, D. Joubert, Phys. Rev. B 1999, 59, 1758. 
[22] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865. 
[23] W. Setyawan, S. Curtarolo, Comput. Mater. Sci. 2010, 49, 299. 
[24] M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, F. Bechstedt, Phys. Rev. B 2006, 73, 045112. 

These folders contain the VASP files, the analysed data and the python scripts used to analyse the data.