First Principle Study On The Electronic Structure Of Superconducting Lithium Iron Arsenide (Lifeas)

Abstract

Lithium Iron Arsenide (LiFeAs) had been placed to be a high-Tc superconductor following the discovery of superconductivity in this compound in 1908 at a critical temperature of 18k by Hosono group. The compound has a tetragonal structure as seen by XcrySden. We reproduced the electronic band structure of superconducting Lithium Iron Arsenide (LiFeAs) by employing a known quantum modeling approach that is density functional theory (DFT) as implemented by a computer code called quantum ESPRESSO. We found that the band structure showed a multi band nature and an electronic DOS that decreases strongly with increasing energy in the vicinity of the Fermi energy. In addition to this the theoretical calculated values of the superconducting is compared to their experimental values. From equation 4.3 we understood that theoretically calculated value of critical temperature is 17.37k. This shows the theoretical result was approximately in agreement with the experimental value. We also found that the dispersion in different high point sets back the importance of understanding on the effect of hole bands to increase the transition temperature.