First principle calculations of alkali hydride electronic structures
Apstrakt
Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties.
Izvor:
Journal of Physics: Condensed Matter, 2007, 19, 40
DOI: 10.1088/0953-8984/19/40/406211
ISSN: 0953-8984
PubMed: 22049110
WoS: 000249865600013
Scopus: 2-s2.0-34648814117
Kolekcije
Institucija/grupa
VinčaTY - JOUR AU - Novaković, Nikola AU - Radisavljević, Ivana AU - Colognesi, D. AU - Ostojiic, S. AU - Ivanović, Nenad PY - 2007 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3292 AB - Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties. T2 - Journal of Physics: Condensed Matter T1 - First principle calculations of alkali hydride electronic structures VL - 19 IS - 40 DO - 10.1088/0953-8984/19/40/406211 ER -
@article{ author = "Novaković, Nikola and Radisavljević, Ivana and Colognesi, D. and Ostojiic, S. and Ivanović, Nenad", year = "2007", abstract = "Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties.", journal = "Journal of Physics: Condensed Matter", title = "First principle calculations of alkali hydride electronic structures", volume = "19", number = "40", doi = "10.1088/0953-8984/19/40/406211" }
Novaković, N., Radisavljević, I., Colognesi, D., Ostojiic, S.,& Ivanović, N.. (2007). First principle calculations of alkali hydride electronic structures. in Journal of Physics: Condensed Matter, 19(40). https://doi.org/10.1088/0953-8984/19/40/406211
Novaković N, Radisavljević I, Colognesi D, Ostojiic S, Ivanović N. First principle calculations of alkali hydride electronic structures. in Journal of Physics: Condensed Matter. 2007;19(40). doi:10.1088/0953-8984/19/40/406211 .
Novaković, Nikola, Radisavljević, Ivana, Colognesi, D., Ostojiic, S., Ivanović, Nenad, "First principle calculations of alkali hydride electronic structures" in Journal of Physics: Condensed Matter, 19, no. 40 (2007), https://doi.org/10.1088/0953-8984/19/40/406211 . .