Electronic structure and density of states in hexagonal BaMnO3-Reference-Cited by-同舟云学术

Electronic structure and density of states in hexagonal BaMnO3

Published:2018-06-18 Issue:17 Volume:32 Page:1850186
ISSN:0217-9849
Container-title:Modern Physics Letters B
language:en
Short-container-title:Mod. Phys. Lett. B

Author:

Hashimov R. F.¹,Ismayilova N. A.¹,Mikailzade F. A.¹²,Dashdemirov A. O.³,Trukhanov A. V.⁴⁵,Trukhanov S. V.⁴⁵,Aliyev Y. I.¹³,Asgerov E. B.⁶⁷,Jabarov S. H.¹⁶^ORCID,Dang N. T.⁸

Affiliation:

1. Institute of Physics, ANAS, Baku, AZ-1143, Azerbaijan

2. Department of Physics, Gebze Technical University, Kocaeli 41400, Turkey

3. Azerbaijan State Pedagogical University, Baku AZ-1000, Azerbaijan

4. National University of Science and Technology “MISiS”, Moscow 119049, Russia

5. SSPA “Scientific and Practical Materials Research Centre of NAS of Belarus”, Minsk 220072, Belarus

6. Joint Institute for Nuclear Research, Dubna 141980, Russia

7. National Nuclear Research Center, AZ-1073, Baku, Azerbaijan

8. Institute of Research and Development, Duy Tan University, 550000 Da Nang, Vietnam

Abstract

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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0217984918501865

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