Structural determination and electronic properties of 4d perovskite SrPdO3

Abstract

The structure and ground state electronic structure of the recently synthesized SrPdO${}_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW approximation with the inclusion of electron-hole interaction within the test-charge/test-charge scheme. By conducting a structural search based on lattice dynamics and group theoretical method we identify the orthorhombic phase with $P_{nma}$ space group as the most stable crystal structure. The phase transition from the ideal cubic perovskite structure to the $P_{nma}$ one is explained in terms of the simultaneous stabilization of the antiferrodistortive phonon modes $R_4^{+}$ and $M_3^{+}$. Our results indicate that SrPdO${}_3$ exhibits an insulating ground state, substantiated by a GW${}_0$ gap of about 1.1 eV. Spin polarized calculations suggests that SrPdO${}_3$ adopts a low spin state ($t_{2g}^{\uparrow \downarrow \uparrow \downarrow \uparrow \downarrow }{e}_g^0$), and is expected to exhibit spin excitations and spin state crossovers at finite temperature, analogous to the case of 3$d$ isoelectronic LaCoO${}_3$. This would provide a new playground for the study of spin state transitions in 4$d$ oxides and new opportunity to design multifunctional materials based on 4$d$ $P_{nma}$ building block.

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