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• W2000269225 abstract "We report first-principles spectroscopic calculation of core level excitations in five MAX-phase compounds. The spectra of Ti-K edges in Ti2AlC and Ti2AlN, C-K edge in Ti2AlC, N-K edge in Ti2AlN, and Nb-K edge in Nb2AlC are calculated and found to be in good agreement with reported experimental measurements. Based on this agreement, the Al-K and Al-L3 edges in the same five phases plus the Cr-K and C-K edges in Cr2AlC and the C-K edge in Nb2AlC are calculated as theoretical predictions. We further analyze the anisotropy in the calculated spectra to gain additional insights on the structure-properties relationships in these MAX-phase compounds. These results are further discussed in the context of the local atomic environments of the M, A, and X elements in MAX-phase compounds and in relation to their fundamental electronic structures." @default.
• W2000269225 created "2016-06-24" @default.
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• W2000269225 date "2013-07-12" @default.
• W2000269225 modified "2023-09-30" @default.
• W2000269225 title "Calculation of core-level excitation in some MAX-phase compounds" @default.
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• W2000269225 doi "https://doi.org/10.1063/1.4813221" @default.
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