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- W3016734743 abstract "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." @default.
- W3016734743 created "2020-04-24" @default.
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- W3016734743 date "2020-04-17" @default.
- W3016734743 modified "2023-09-27" @default.
- W3016734743 title "Ab intio description of the electronic structure of high-temperature cuprate superconductors: A Comparative Density Functional Study" @default.
- W3016734743 hasPublicationYear "2020" @default.
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