Ab initio calculation of electronic and magnetic properties of rare earth (Pm, Sm and Er)-doped CuO. (2022)

• Record Type: Journal Article
• Authors: Salmani, E.; Syad, Badr Ait; Ez-Zahraouy, Hamid; Benyoussef, Abdelilah
• Is Part Of: Materials today. Volume 53:Part 3(2022)
• Page Start: 351
• Page End: 354
• Publication Date: 2022
• Subjects: Rare earth -- Copper(II) oxide -- First principles calculations -- Ab-initio -- KKR–CPA -- Self-interaction-corrected -- Mean field approximation; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2022.01.367
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: In this work, we study the electronic and magnetic properties of the semiconductor copper (II) oxide doped with three rare earths (RE = Pm, Sm and Er), Cu1−x REx O (x = 0.10) in the rutile structure. The presence of the 4f orbital in our structures imposes us to choose the local density approximation with Self-interaction-corrected (LDA-SIC) to improve the results obtained. Depending on the rare earths (RE) used, we discuss for each element the critical temperature extracted by using the mean field approximation (MFA).