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Crystal structure stability and electronic properties of the layered nickelate La4Ni3O10
Crystal structure stability and electronic properties of the layered nickelate La4Ni3O10
- Source :
- Physical Review B. 97
- Publication Year :
- 2018
- Publisher :
- American Physical Society (APS), 2018.
-
Abstract
- We investigate the crystal structure and the electronic properties of the trilayer nickelate ${\mathrm{La}}_{4}{\mathrm{Ni}}_{3}{\mathrm{O}}_{10}$ by means of quantum-mechanical calculations in the framework of the density-functional theory. We find that, at low temperature, ${\mathrm{La}}_{4}{\mathrm{Ni}}_{3}{\mathrm{O}}_{10}$ undergoes a hitherto unreported structural phase transition and transforms to a new monoclinic $P{2}_{1}/a$ phase. This phase exhibits electronic properties in agreement with recent angle-resolved photoemission spectroscopy data reported in H. Li et al., [Nat. Commun. 8, 704 (2017)] and should be considered in models focused on explaining the observed $\ensuremath{\sim}140$ K metal-to-metal phase transition.
- Subjects :
- Phase transition
Structural phase
Materials science
Photoemission spectroscopy
02 engineering and technology
Crystal structure
021001 nanoscience & nanotechnology
01 natural sciences
Crystallography
Phase (matter)
0103 physical sciences
010306 general physics
0210 nano-technology
Monoclinic crystal system
Electronic properties
Subjects
Details
- ISSN :
- 24699969 and 24699950
- Volume :
- 97
- Database :
- OpenAIRE
- Journal :
- Physical Review B
- Accession number :
- edsair.doi...........a8598c4d5ca2942396f430f969025e3b
- Full Text :
- https://doi.org/10.1103/physrevb.97.115116