Makale detayı · 2018
Electronic structure and density of states in hexagonal BaMnO3
YÖKSİS
OpenAlex
SJR Q4
JCR Q3
Atıf 15
Yüzdelik 61.2%
FWCI 0.64
- Yıl
- 2018
- ISSN
0217-9849- Tür
- article
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Özet
İngilizce (OpenAlex)
The electronic structure and density of states (DOS) of BaMnO3 compound are studied in the framework of density functional theory (DFT) using the generalized gradient approximation (GGA) and local density approximation (LDA). A number of different exchange-correlation functionals including hybrid (PBE, PZ and BLYP) exchange techniques have been used. The results show that in ambient conditions, the compound has metallic structure. It has been found from DOS calculations that the overlapping of bands near the Fermi energy are mainly due to the 3d state of Mn atoms.
Konular
- Magnetic and transport properties of perovskites and related materials
- Heusler alloys: electronic and magnetic properties
- Advanced Thermoelectric Materials and Devices
Birincil konu Magnetic and transport properties of perovskites and related materials