Table 1 Optimized structural parameters of La2CuO4 in the LTT phase calculated under -2.43%, 0%, and 2.61% biaxial strains.

From: Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La2−xSrxCuO4−δ

Strain

−2.43%

0%

2.61%

\(\sqrt{2}a\) (Å)

5.288

5.420 (5.36042)

5.561

\(c\) (Å)

13.103

13.103 (13.15142)

13.103

\({d}_{\mathrm{Cu}-a\mathrm{O}}\) (Å)

2.410

2.442

2.483

\({d}_{\mathrm{Cu}-e\mathrm{O}}\) (Å)

1.870

1.916

1.966

\({d}_{\mathrm{Cu}-e{\mathrm{O}}^{*}}\) (Å)

1.876

1.928

1.982

\(\alpha\) (°)

4.6

7.4 (5.5–8.543*)

9.6

\(\mu\) (\({\mu }_{B})\)

0.585

0.603 (0.50—0.6344,45)

0.615

\({E}_{g}\) (eV)

1.91

1.82 (1.80—2.0046,47)

1.75

  1. Available experimental values were also listed in parenthesis with their corresponding references. Note that experimental references did not specify in what phases they measured their values. *Means the calculated value using various functionals.
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