Electronic excitations in γ-Li2IrO3

Ying Li, Stephen M. Winter, Harald Olaf Jeschke, Roser Valentí

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We investigate the electronic properties of the three-dimensional stripyhoneycomb γ-Li2IrO3 via relativistic density functional theory calculations as well as exact diagonalization of finite clusters and explore the details of the optical conductivity. Our analysis of this quantity reveals the microscopic origin of the experimentally observed (i) optical transitions and (ii) anisotropic behavior along the various polarization directions. In particular, we find that the optical excitations are overall dominated by transitions between jeff=1/2 and 3/2 states and the weight of transitions between jeff=1/2 states at low frequencies can be correlated to deviations from a pure Kitaev description. We furthermore reanalyze within this approach the electronic excitations in the known two-dimensional honeycomb systems α-Li2IrO3 and Na2IrO3 and discuss the results in comparison to γ-Li2IrO3.

Original languageEnglish
Article number045129
JournalPhysical Review B
Volume95
Issue number4
DOIs
Publication statusPublished - Jan 18 2017
Externally publishedYes

Fingerprint

Optical conductivity
Optical transitions
Photoexcitation
Electronic properties
Density functional theory
Polarization
electronics
optical transition
excitation
density functional theory
low frequencies
deviation
conductivity
polarization
Direction compound

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic excitations in γ-Li2IrO3. / Li, Ying; Winter, Stephen M.; Jeschke, Harald Olaf; Valentí, Roser.

In: Physical Review B, Vol. 95, No. 4, 045129, 18.01.2017.

Research output: Contribution to journalArticle

Li, Ying ; Winter, Stephen M. ; Jeschke, Harald Olaf ; Valentí, Roser. / Electronic excitations in γ-Li2IrO3. In: Physical Review B. 2017 ; Vol. 95, No. 4.
@article{162ba7fd12674c8f8c48dcf67b4ead43,
title = "Electronic excitations in γ-Li2IrO3",
abstract = "We investigate the electronic properties of the three-dimensional stripyhoneycomb γ-Li2IrO3 via relativistic density functional theory calculations as well as exact diagonalization of finite clusters and explore the details of the optical conductivity. Our analysis of this quantity reveals the microscopic origin of the experimentally observed (i) optical transitions and (ii) anisotropic behavior along the various polarization directions. In particular, we find that the optical excitations are overall dominated by transitions between jeff=1/2 and 3/2 states and the weight of transitions between jeff=1/2 states at low frequencies can be correlated to deviations from a pure Kitaev description. We furthermore reanalyze within this approach the electronic excitations in the known two-dimensional honeycomb systems α-Li2IrO3 and Na2IrO3 and discuss the results in comparison to γ-Li2IrO3.",
author = "Ying Li and Winter, {Stephen M.} and Jeschke, {Harald Olaf} and Roser Valent{\'i}",
year = "2017",
month = "1",
day = "18",
doi = "10.1103/PhysRevB.95.045129",
language = "English",
volume = "95",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "4",

}

TY - JOUR

T1 - Electronic excitations in γ-Li2IrO3

AU - Li, Ying

AU - Winter, Stephen M.

AU - Jeschke, Harald Olaf

AU - Valentí, Roser

PY - 2017/1/18

Y1 - 2017/1/18

N2 - We investigate the electronic properties of the three-dimensional stripyhoneycomb γ-Li2IrO3 via relativistic density functional theory calculations as well as exact diagonalization of finite clusters and explore the details of the optical conductivity. Our analysis of this quantity reveals the microscopic origin of the experimentally observed (i) optical transitions and (ii) anisotropic behavior along the various polarization directions. In particular, we find that the optical excitations are overall dominated by transitions between jeff=1/2 and 3/2 states and the weight of transitions between jeff=1/2 states at low frequencies can be correlated to deviations from a pure Kitaev description. We furthermore reanalyze within this approach the electronic excitations in the known two-dimensional honeycomb systems α-Li2IrO3 and Na2IrO3 and discuss the results in comparison to γ-Li2IrO3.

AB - We investigate the electronic properties of the three-dimensional stripyhoneycomb γ-Li2IrO3 via relativistic density functional theory calculations as well as exact diagonalization of finite clusters and explore the details of the optical conductivity. Our analysis of this quantity reveals the microscopic origin of the experimentally observed (i) optical transitions and (ii) anisotropic behavior along the various polarization directions. In particular, we find that the optical excitations are overall dominated by transitions between jeff=1/2 and 3/2 states and the weight of transitions between jeff=1/2 states at low frequencies can be correlated to deviations from a pure Kitaev description. We furthermore reanalyze within this approach the electronic excitations in the known two-dimensional honeycomb systems α-Li2IrO3 and Na2IrO3 and discuss the results in comparison to γ-Li2IrO3.

UR - http://www.scopus.com/inward/record.url?scp=85010780414&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85010780414&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.95.045129

DO - 10.1103/PhysRevB.95.045129

M3 - Article

AN - SCOPUS:85010780414

VL - 95

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 4

M1 - 045129

ER -