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
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