Next Article in Journal
A 0.3 V, Rail-to-Rail, Ultralow-Power, Non-Tailed, Body-Driven, Sub-Threshold Amplifier
Next Article in Special Issue
Magnetic Energy Landscape of Dimolybdenum Tetraacetate on a Bulk Insulator Surface
Previous Article in Journal
Terahertz Spiral Spatial Filtering Imaging
Previous Article in Special Issue
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Review

Advanced First-Principle Modeling of Relativistic Ruddlesden—Popper Strontium Iridates

by 1 and 1,2,*
1
Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8, A-1090 Vienna, Austria
2
Dipartimento di Fisica e Astronomia, Università di Bologna, 40127 Bologna, Italy
*
Author to whom correspondence should be addressed.
Academic Editor: Roberto Zivieri
Appl. Sci. 2021, 11(6), 2527; https://doi.org/10.3390/app11062527
Received: 9 February 2021 / Revised: 23 February 2021 / Accepted: 24 February 2021 / Published: 11 March 2021
In this review, we provide a survey of the application of advanced first-principle methods on the theoretical modeling and understanding of novel electronic, optical, and magnetic properties of the spin-orbit coupled Ruddlesden–Popper series of iridates Srn+1IrnO3n+1 (n = 1, 2, and ). After a brief description of the basic aspects of the adopted methods (noncollinear local spin density approximation plus an on-site Coulomb interaction (LSDA+U), constrained random phase approximation (cRPA), GW, and Bethe–Salpeter equation (BSE)), we present and discuss select results. We show that a detailed phase diagrams of the metal–insulator transition and magnetic phase transition can be constructed by inspecting the evolution of electronic and magnetic properties as a function of Hubbard U, spin–orbit coupling (SOC) strength, and dimensionality n, which provide clear evidence for the crucial role played by SOC and U in establishing a relativistic (Dirac) Mott–Hubbard insulating state in Sr2IrO4 and Sr3Ir2O7. To characterize the ground-state phases, we quantify the most relevant energy scales fully ab initio—crystal field energy, Hubbard U, and SOC constant of three compounds—and discuss the quasiparticle band structures in detail by comparing GW and LSDA+U data. We examine the different magnetic ground states of structurally similar n = 1 and n = 2 compounds and clarify that the origin of the in-plane canted antiferromagnetic (AFM) state of Sr2IrO4 arises from competition between isotropic exchange and Dzyaloshinskii–Moriya (DM) interactions whereas the collinear AFM state of Sr3Ir2O7 is due to strong interlayer magnetic coupling. Finally, we report the dimensionality controlled metal–insulator transition across the series by computing their optical transitions and conductivity spectra at the GW+BSE level from the the quasi two-dimensional insulating n = 1 and 2 phases to the three-dimensional metallic n= phase. View Full-Text
Keywords: iridates; first-principle methods; computational modeling; spin-orbit coupling; correlated materials; metal-insulator transition iridates; first-principle methods; computational modeling; spin-orbit coupling; correlated materials; metal-insulator transition
Show Figures

Figure 1

MDPI and ACS Style

Liu, P.; Franchini, C. Advanced First-Principle Modeling of Relativistic Ruddlesden—Popper Strontium Iridates. Appl. Sci. 2021, 11, 2527. https://doi.org/10.3390/app11062527

AMA Style

Liu P, Franchini C. Advanced First-Principle Modeling of Relativistic Ruddlesden—Popper Strontium Iridates. Applied Sciences. 2021; 11(6):2527. https://doi.org/10.3390/app11062527

Chicago/Turabian Style

Liu, Peitao; Franchini, Cesare. 2021. "Advanced First-Principle Modeling of Relativistic Ruddlesden—Popper Strontium Iridates" Appl. Sci. 11, no. 6: 2527. https://doi.org/10.3390/app11062527

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop