2010/07/23 by Christopher R. Ashman, C. Ashman, C. Stephen Hellberg +2 · 4 citations
Chemistry · Materials Science · Physics and Astronomy · #Chemistry #Computer science #Condensed matter physics #Context (archaeology) #Crystallography #Dielectric #Electronic and Structural Properties of Oxides #Energy (signal processing) #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Lattice (music) #Machine learning #Magnetic and transport properties of perovskites and related materials #Materials science #Physical chemistry #Physics #Polarization (electrochemistry) #Quantum mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.82.024112
published in Physical Review B 82(2) (American Physical Society) · 13 pages, 4 figures
arxiv created 2010/07/23 · openalex publication_date 2010/07/28 · arxiv updated 2015/05/19 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present a density-functional theory investigation of strained Ca0.5Sr0.5TiO3 (CSTO). We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2\ifmmode×\else\texttimes\fi2\ifmmode×\else\texttimes\fi2 supercell. The a and b lattice vectors are strained to match the lattice constants of the rotated Si(001) face. To set the context for the CSTO study, we also include simulations of the Si(001) constrained structures for CaTiO3 and SrTiO3. Our primary findings are that all Ca0.5Sr0.5TiO3 structures examined except one are ferroelectric, exhibiting polarizations ranging from 0.08 C/m2 for the lowest energy configuration to about 0.26 C/m2 for the higher energy configurations. We find that the configurations with larger polarizations have lower c/a ratios. The net polarization of the cell is the result of Ti-O ferroelectric displacements regulated by A-site cations.