Table 1 Various theoretically predicted properties for LTO, LTT, and HTT structures of LCO using SCAN, PBE and LSDA functionals are compared with the corresponding experimental results

From: An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

   Exp. SCAN PBE LSDA
   LTO55 LTT56 HTT54 LTO LTT HTT LTO LTT HTT LTO LTT HTT
ΔE (meV FU−1) 10 K 15 Ka 528 K 0.0 1.2 51.9 0.0 6.9 96.3 0.0 −0.1 22.1
Cu magnetic moment (μB) 0.495 0.491 0.492 0.479 0.273 0.107 0.262 0.109 0.073 0.100
Indirect band gap (eV) 1.0b27 0.979 1.006 0.918 0.026 0.000 0.000 0.000 0.000 0.000
Lattice constants a (Å) 5.335 5.360 5.391 5.323 5.391 5.348 5.352 5.471 5.401 5.220 5.285 5.258
  b (Å) 5.421 5.360 5.391 5.459 5.391 5.348 5.576 5.471 5.401 5.353 5.285 5.256
  c (Å) 13.107 13.236 13.219 13.088 13.071 13.125 13.101 13.075 13.163 12.956 12.956 12.989
  V (Å3) 379.1 380.3 384.2 380.3 379.8 375.4c 391.0 391.4 384.0c 362.0 361.8 358.9
Octahedral Tilt axial (deg) 5.5 3.8 0.0 7.2 6.9 0.0 8.7 8.5 0.0 5.8 5.5 0.0
ΔEda (meV FU−1) 15 K56 0.0 −0.5 18.3 0.0 −4.4 46.0 0.0 −0.4 2.7
  1. FU denotes formula unit
  2. aOnly stabilized under special conditions, see text
  3. bLeading edge in optical spectrum. ΔE and ΔEd are energies relative to the LTO phase in the pristine and doped cases, respectively
  4. cSee “Comment on Calculated Lattice Volumes” in Methods section for discussion