Investigation on minimal Hamiltonian for system of material with highly anisotropic transport and optical properties SrNbO3.4

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Abstract

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.

Original languageEnglish
Title of host publicationConference on Theoretical Physics and Nonlinear Phenomena, CTPNP 2019
Subtitle of host publicationExcursion from Vacuum to Condensed Matter
EditorsHusin Alatas, Bum-Hoon Lee, Agus Purwanto, Laksana Tri Handoko, Eny Latifah, Umar Mohideen, Andrivo Rusydi, Hari Wisodo, Markus Diantoro, Arif Hidayat, Ahmad Taufiq, Tasrief Surungan, Norhayati Ahmad, Suruati Sufian, Ardian Nata Atmaja, Imam Fachruddin, Bobby Eka Gunara, Mirza Satriawan, Albert Sulaiman
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735419933
DOIs
Publication statusPublished - 18 May 2020
Event2019 Conference on Theoretical Physics and Nonlinear Phenomena: Excursion from Vacuum to Condensed Matter, CTPNP 2019 - Malang, East Java, Indonesia
Duration: 9 Oct 201910 Oct 2019

Publication series

NameAIP Conference Proceedings
Volume2234
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference2019 Conference on Theoretical Physics and Nonlinear Phenomena: Excursion from Vacuum to Condensed Matter, CTPNP 2019
Country/TerritoryIndonesia
CityMalang, East Java
Period9/10/1910/10/19

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