PC-P-4
Electronic Structure of ZrCuP2: Similarity with a superconductor ZrPSe
16:45-18:15 29/11/2023
*Izumi Hase, Hijiri Kito, Yoichi Higashi, Hiroshi Eisaki, Hiroshi Fujihisa, Yoshihito Gotoh, Hiroki Ninomiya, Kenji Kawashima1
National Institute of Advanced Industrial Science and Technology (AIST)
1. IMRA JAPAN Co. Ltd.
We report on the electronic band structure calculations of a novel layered material, ZrCuP2. We present the density of states, dispersion relation, and Fermi surfaces for this material. We find that the electronic structure of ZrCuP2 and ZrPSe [1,2] is quite similar, the latter is known to exhibit superconductivity with hole doping. We also simulated an effect of hole doping (i.e. substituting Y for Zr) using the virtual crystal approximation, which allows us to simulate the effect of chemical substitution with random atomic arrangement. Our results show that the substitution of Y for Zr has a significant effect on the electronic band structure, possibly resulting in the emergence of superconductivity in the material. This result may suggest a common underlying mechanism for superconductivity in these systems.
[1] H. Kito et al. J. Phys. Soc. Jpn. 83 074713 (2014)
[2] I. Hase et al. J. Phys.: Conf. Ser. 1590 012008 (2020)
We thank S. Ishida and H. Ogino for fruitful discussions.
