Ab intio description of the electronic structure of high temperature cuprate superconductors: A Comparative Density Functional Study
In this work we have studied the crystal, electronic, and magnetic structure of \mathrm{La_{2 x}Sr_{x}CuO_{4} for $x=0.0$ and $x=0.25$ employing nine functionals, representing the local, semi local, and hybrid density functional approximations on the first four rungs of Jacob's ladder. Our assessment finds that the meta generailized gradient approximation (meta GGA) class of functionals perform well in capturing the key properties of the prototypical high temperature superconductor. In contrast, the local spin density approximation (LDA) GGA, and the considered hybrid density functional fail to capture the metal insulator transition (MIT) under doping. We further explore the capability of hybrid functionals to capture the MIT transition upon doping by varying the admixture parameter of its exact exchange component.