TY - GEN
T1 - Investigation on minimal Hamiltonian for system of material with highly anisotropic transport and optical properties SrNbO3.4
AU - Aditya, Bayu
AU - Majidi, Muhammad Aziz
N1 - Funding Information:
We are very grateful to Universitas Indonesia for providing us a full funding for this project through PITTA B Research Grant No. NKB-0644/UN2.R3.1/HKP.05.00/2019. The computation in this work has been done using the facilities of HPC LIPI, Indonesian Institute of Sciences (LIPI)
Publisher Copyright:
© 2020 Author(s).
PY - 2020/5/18
Y1 - 2020/5/18
N2 - A recent experimental study on Sr1-yNbO3+δ revealed that the material has very high anisotropy in its transport and optical response characteristics. The material behaves as a conductor along a crystal axis, but as an insulator along b and c crystal axes. We hypothesize that the strong anisotropy occurs because of the unique arrangement of orbitals of certain atoms around the Fermi level. To find out the most contributing orbitals, we do density functional theory (DFT) calculation and map the results to construct a multi-band tight-binding Hamiltonian. We remove the orbitals that have low contribution to the main feature of the band structure around the Fermi level, until we obtain a minimal Hamiltonian that still carries the strong anisotropic characteristic. Our results reveal that the d orbitals of Nb atoms in the interfaces, O atoms between Nb, and the crystal structure of SrNbO3.4 itself determine the anisotropic characteristic of the transport and optical properties of the material.
AB - A recent experimental study on Sr1-yNbO3+δ revealed that the material has very high anisotropy in its transport and optical response characteristics. The material behaves as a conductor along a crystal axis, but as an insulator along b and c crystal axes. We hypothesize that the strong anisotropy occurs because of the unique arrangement of orbitals of certain atoms around the Fermi level. To find out the most contributing orbitals, we do density functional theory (DFT) calculation and map the results to construct a multi-band tight-binding Hamiltonian. We remove the orbitals that have low contribution to the main feature of the band structure around the Fermi level, until we obtain a minimal Hamiltonian that still carries the strong anisotropic characteristic. Our results reveal that the d orbitals of Nb atoms in the interfaces, O atoms between Nb, and the crystal structure of SrNbO3.4 itself determine the anisotropic characteristic of the transport and optical properties of the material.
UR - http://www.scopus.com/inward/record.url?scp=85085754627&partnerID=8YFLogxK
U2 - 10.1063/5.0008531
DO - 10.1063/5.0008531
M3 - Conference contribution
AN - SCOPUS:85085754627
T3 - AIP Conference Proceedings
BT - Conference on Theoretical Physics and Nonlinear Phenomena, CTPNP 2019
A2 - Alatas, Husin
A2 - Lee, Bum-Hoon
A2 - Purwanto, Agus
A2 - Handoko, Laksana Tri
A2 - Latifah, Eny
A2 - Mohideen, Umar
A2 - Rusydi, Andrivo
A2 - Wisodo, Hari
A2 - Diantoro, Markus
A2 - Hidayat, Arif
A2 - Taufiq, Ahmad
A2 - Surungan, Tasrief
A2 - Ahmad, Norhayati
A2 - Sufian, Suruati
A2 - Atmaja, Ardian Nata
A2 - Fachruddin, Imam
A2 - Gunara, Bobby Eka
A2 - Satriawan, Mirza
A2 - Sulaiman, Albert
PB - American Institute of Physics Inc.
T2 - 2019 Conference on Theoretical Physics and Nonlinear Phenomena: Excursion from Vacuum to Condensed Matter, CTPNP 2019
Y2 - 9 October 2019 through 10 October 2019
ER -