Octahedral distortions in SrNbO\(_3\): Unraveling the structure-property relation

• Published in: arXiv.org
• Main Authors: Rosendal, Victor, Walber Hugo Brito, Radovic, Milan, Chikina, Alla, Brandbyge, Mads, Pryds, Nini, Dirch Hjorth Petersen
• Format: Paper
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 15.03.2023
• Subjects: Compressive properties; Density functional theory; Electronic structure; Electrons; Lattice parameters; Mathematical analysis; Mean field theory; Optical properties; Plasma frequencies; Seebeck effect; Tensile strain

Strontium niobate has triggered a lot of interest as a transparent conductor and as a possible realization of a correlated Dirac semi-metal. Using the lattice parameters as a tunable knob, the energy landscape of octahedral tilting was mapped using density functional theory calculations. We find tha...