The electronic, half-metallic, and magnetic properties of Ca

Autor:	Mohammed M, Obeid, Hamad Rahman, Jappor, Shaker J, Edrees, Majid M, Shukur, Rabah, Khenata, Y, Mogulkoc
Rok vydání:	2019
Předmět:	Chromium Magnetic Phenomena Alloys Organometallic Compounds Calcium Compounds Electronics Sulfides Elasticity
Zdroj:	Journal of molecular graphicsmodelling. 89
ISSN:	1873-4243
Popis:	The electronic, structural, and magnetic characteristics of Cr atom substituting Ca atom in rocksalt CaS have been investigated within the formalism of (GGA + PBE) and PBE with Hubbard correction (GGA + U). Our findings point out that the ternary alloys are dynamically stable depending on the obtained results of elastic constants. For structural properties, it is clear that the lattice constants decrease and bulk modulus increases with increasing concentration of chromium impurity. Interestingly, the perceived total magnetic moments increase with the Cr concentration and reaches the maximum for Ca
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=pmid________::1e2788854164760d430fc83d0c42aa4c https://pubmed.ncbi.nlm.nih.gov/30849717 Zobrazit plný text záznamu Full Text from ScienceDirect