Berry, Tanya; Fry-Petit, Allyson; Sinha, Mekhola; ... - Inorganic Chemistry
Combining neutron diffraction with pair distribution function analysis, we have uncovered hidden reduced symmetry in the correlated metallic d
1 perovskite, SrVO
3. Specifically, we show that both the local and global structures are better described using a GdFeO
3 distorted (orthorhombic) model as opposed to the ideal cubic ABO
3 perovskite type. Recent reports of imaginary phonon frequencies in the density functional theory (DFT)-calculated phonon dispersion for cubic SrVO
3 suggest a possible origin of this observed non-cubicity. Namely, the imaginary frequencies computed could indicate that the cubic crystal structure is unstable at T = 0 K. However, our DFT calculations provide compelling evidence
more » that point defects in the form of oxygen vacancies, and not an observable symmetry breaking associated with calculated imaginary frequencies, primarily result in the observed non-cubicity of SrVO3. These experimental and computational results are broadly impactful because they reach into the thin-film and theoretical communities who have shown that SrVO3 is a technologically viable transparent conducting oxide material and have used SrVO3 to develop theoretical methods, respectively.« less