Article citationsMore>>

Pritchard, B.P., Altarawy, D., Didier, B., Gibsom, T.D. and Windus, T.L. (2019) New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community. Journal of Chemical Information and Modeling, 59, 4814-4820.
https://doi.org/10.1021/acs.jcim.9b00725

has been cited by the following article:

• TITLE: The Superconductivity in Fe-Based Family of Superconductors and Its Electronic Structure Analysis in Presence of Dopants Rh and Pd

  AUTHORS: Ronald Columbié-Leyva, Alberto López-Vivas, Ulises Miranda, Ilya G. Kaplan

  KEYWORDS: Iron-Based High-Tc Superconductors, Superconductivity, Embeded Cluster Method, Natural Bonding Orbitals Analysis

  JOURNAL NAME: Journal of Quantum Information Science, Vol.12 No.4, December 29, 2022

  ABSTRACT: The discovered in 2008 Fe-based superconductors (SC) are a paramagnetic semimetal at ambient temperature and in some cases they become superconductor upon doping. In spite of so many years since its discovery it is still not known the mechanism that leads to superconductivity. The electronic structure study is used for determining key features of the SC mechanism in these materials. The calculations were performed using the modern suite of programs MOLPRO 2021. We performed quantum calculations of a cluster embedded in a background charge distribution that represents the infinite crystal. The Natural Population Analysis was used for determining the charge and spin distribution in the studied materials. As follows from our results, the possible mechanism for superconductivity corresponds to the RVB theory proposed by Anderson for high Tc superconductivity in cuprates.