Pressure-induced loss of electronic interlayer state and metallization in the ionic solid Li[subscript 3]N: Experiment and theory
- UCD
Results of x-ray diffraction and nitrogen K-edge x-ray Raman scattering (XRS) investigations of the crystal and electronic structure of ionic compound Li{sub 3}N across two high-pressure phase transitions [A. Lazicki et al., Phys. Rev. Lett. 95, 165503 (2005)] are interpreted using density-functional theory. A low-energy peak in the XRS spectrum which is observed in both low-pressure hexagonal phases of Li3N and absent in the high-pressure cubic phase is found to originate from an interlayer band similar to the important free-electron-like state present in the graphite and graphite intercalated systems, but not observed previously in ionic insulators. XRS detection of the interlayer state is made possible because of its strong hybridization with the nitrogen p bands. A pressure-induced increase in the band gap of the high-pressure cubic phase of Li{sub 3}N is explained by the differing pressure dependencies of different quantum-number bands and is shown to be a feature of several low-Z closed-shell ionic materials.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 1006967
- Journal Information:
- Phys. Rev. B, Vol. 78, Issue 2008; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- ENGLISH
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