2023
DOI: 10.1021/acsomega.3c05827
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First-Principles Study on the Electronic and Mechanical Properties of the Cr(001)/Al(001) Structure

Soon-Dong Park,
Sung Youb Kim

Abstract: We utilized spin-polarized density functional theory to analyze the properties of the Cr(001)/Al(001) structure. The interface was classified into three forms�bcc, bridge, and top�based on the bonding coordinates between Cr and Al atoms. The total density of states (DOS) of the structures is mainly influenced by the Cr (d) orbitals. The local DOS of the Cr atoms at the interface exhibits slight variations based on their coordination with neighboring Al atoms. The mechanical properties of a specific layer were … Show more

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