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• W1970689984 abstract "The structure and ground state electronic structure of the recently synthesized SrPdO${}_{3}$ perovskite [A. Galal et al. J. Power Sources 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 suggest that SrPdO${}_{3}$ adopts a low spin state (${t}_{2g}^{ensuremath{uparrow}ensuremath{downarrow}ensuremath{uparrow}ensuremath{downarrow}ensuremath{uparrow}ensuremath{downarrow}}{e}_{g}^{0}$), 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 another playground for the study of spin state transitions in 4$d$ oxides and an opportunity to design multifunctional materials based on the 4$d$ ${P}_{nma}$ building block." @default.
• W1970689984 created "2016-06-24" @default.
• W1970689984 creator A5040456088 @default.
• W1970689984 creator A5059112209 @default.
• W1970689984 date "2014-01-06" @default.
• W1970689984 modified "2023-10-16" @default.
• W1970689984 title "Structural determination and electronic properties of the 4<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>d</mml:mi></mml:math>perovskite SrPdO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>" @default.
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• W1970689984 doi "https://doi.org/10.1103/physrevb.89.045104" @default.
• W1970689984 hasPublicationYear "2014" @default.
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