Differentiating the bonding states in calcium carbonate polymorphs by low-loss electron-energy-loss spectroscopy

Yao Wen Yeh, Sobhit Singh, Guangming Cheng, Nan Yao, Karin M. Rabe, David Vanderbilt, Philip E. Batson, Long Pan, Guofeng Xu, Shiyou Xu

Research output: Contribution to journalArticlepeer-review


Calcium carbonate is one of the important building components in organisms, especially the two most common polymorphs, calcite and aragonite. Here, to understand the difference in bonding state, the two polymorphs are characterized by valence (low-loss) electron energy loss spectroscopy. It is found that the difference in Ca M23 edge originating from 3p to 3d states is consistent with the change of Ca-O bonds in the two studied polymorphs. Surprisingly, the measured Ca M23 edge is in qualitative agreement with the calculated partial density of states (PDOS) of Ca-d states in contrast to their L edges (from 2p to 3d states) which are strongly influenced by atomic multiplet effect (spin-orbit coupling). This is because the atomic multiplet effect is much reduced for the Ca 3p orbital, which permits the corresponding Ca M23 edge to be compared with the PDOS results. Our findings show insights that PDOS can potentially be used to interpret the M23 edge of lighter 3d transition metals such as scandium, titanium, vanadium and chromium when such interpretation may not be achieved for their L edges.

Original languageEnglish (US)
Article number119191
JournalActa Materialia
StatePublished - Sep 15 2023

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


  • Aragonite
  • Bonding state
  • Calcite
  • Calcium carbonate
  • DFT
  • EELS


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