Electronic structure of LaNiO2 and CaCuO2 from a self-consistent vertex-corrected GW approach

Kutepov, Andrey L.

doi:10.1103/physrevb.104.085109

Electronic structure of LaNiO₂ and CaCuO₂ from a self-consistent vertex-corrected GW approach

Journal Article · Fri Aug 06 00:00:00 EDT 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.104.085109· OSTI ID:1812503

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States)

In this work, the electronic structure of one of the nickelates (LaNiO₂) and one of the cuprates (CaCuO₂) is studied with three self-consistent GW-based methods: scGW, sc(GW+vertex), and quasiparticle self-consistent GW. Low-energy features obtained in our study are in many respects similar to the features reported in previous density functional theory plus dynamical mean-field theory (DFT+DMFT) studies. Consistent with the DFT+DMFT conclusion, we find LaNiO₂ to be more correlated than CaCuO₂. However, correlation effects included in our study change the DFT Fermi surface near the Γ point differently from that reported in DMFT studies. Features that are a few electronvolts away from the Fermi level are broader in our calculations than in the DFT+DMFT, which reflects the differences between the DFT and the GW methods. Our results are in qualitative agreement with previous G0W0 results, but the self-consistency results in quantitative differences. Generally, correlation effects are found to be sufficiently weak in both materials, which allows one to use totally ab initio diagrammatic approaches such as sc(GW+Vertex) and to avoid the methods with adjustable parameters (DFT+U or DFT+DMFT). However, the possibility of some strong correlations at low energy that cannot be captured by perturbative methods cannot be completely excluded. For instance, differences in the Fermi surface should be resolved, thus experimental studies are necessary.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012704

OSTI ID:: 1812503

Report Number(s):: BNL--221964-2021-JAAM

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 8 Vol. 104; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (38)

Solving the Eliashberg equations by means ofN-point Pad� approximants Vidberg, H. J.; Serene, J. W. Journal of Low Temperature Physics, Vol. 29, Issue 3-4 https://doi.org/10.1007/BF00655090	journal	November 1977
Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G. Computer Physics Communications, Vol. 219 https://doi.org/10.1016/j.cpc.2017.06.012	journal	October 2017
Self-consistent GW method: O(N) algorithm for polarizability and self energy Kutepov, A. L. Computer Physics Communications, Vol. 257 https://doi.org/10.1016/j.cpc.2020.107502	journal	December 2020
A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates Gu, Yuhao; Zhu, Sichen; Wang, Xiaoxuan Communications Physics, Vol. 3, Issue 1 https://doi.org/10.1038/s42005-020-0347-x	journal	May 2020
Levels of self-consistency in the GW approximation Stan, Adrian; Dahlen, Nils Erik; van Leeuwen, Robert The Journal of Chemical Physics, Vol. 130, Issue 11 https://doi.org/10.1063/1.3089567	journal	March 2009
Ground state properties of 3d metals from self-consistent GW approach Kutepov, Andrey L. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa91b6	journal	October 2017
Atomic forces from Dirac–Kohn–Sham equations: implementation in flexible (APW + lo/LAPW) + LO basis set Kutepov, A. L. Journal of Physics: Condensed Matter, Vol. 33, Issue 23 https://doi.org/10.1088/1361-648X/abf384	journal	May 2021
Ground-State Energy of a Many-Fermion System. II Luttinger, J. M.; Ward, J. C. Physical Review, Vol. 118, Issue 5 https://doi.org/10.1103/PhysRev.118.1417	journal	June 1960
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Electronic structure of rare-earth infinite-layer R Ni O 2 ( R = La , Nd ) Jiang, Peiheng; Si, Liang; Liao, Zhaoliang Physical Review B, Vol. 100, Issue 20 https://doi.org/10.1103/PhysRevB.100.201106	journal	November 2019
Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd 1 − x Sr x NiO 2 Ryee, Siheon; Yoon, Hongkee; Kim, Taek Jung Physical Review B, Vol. 101, Issue 6 https://doi.org/10.1103/PhysRevB.101.064513	journal	February 2020
Ab initio many-body G W correlations in the electronic structure of LaNiO 2 Olevano, Valerio; Bernardini, Fabio; Blase, Xavier Physical Review B, Vol. 101, Issue 16 https://doi.org/10.1103/PhysRevB.101.161102	journal	April 2020
Hund's metal physics: From SrNiO 2 to LaNiO 2 Wang, Y.; Kang, C. -J.; Miao, H. Physical Review B, Vol. 102, Issue 16 https://doi.org/10.1103/PhysRevB.102.161118	journal	October 2020
Electronic structure and magnetism in infinite-layer nickelates R NiO 2 ( R = La − Lu ) Kapeghian, Jesse; Botana, Antia S. Physical Review B, Vol. 102, Issue 20 https://doi.org/10.1103/PhysRevB.102.205130	journal	November 2020
Elimination of the linearization error in APW/LAPW basis set: Dirac-Kohn-Sham equations Kutepov, Andrey L. Physical Review B, Vol. 103, Issue 16 https://doi.org/10.1103/PhysRevB.103.165101	journal	April 2021
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Fully self-consistent GW self-energy of the electron gas Holm, B.; von Barth, U. Physical Review B, Vol. 57, Issue 4 https://doi.org/10.1103/PhysRevB.57.2108	journal	January 1998
Electronic structure of possible nickelate analogs to the cuprates Anisimov, V. I.; Bukhvalov, D.; Rice, T. M. Physical Review B, Vol. 59, Issue 12 https://doi.org/10.1103/PhysRevB.59.7901	journal	March 1999
Infinite-layer La Ni O 2 : Ni 1 + is not Cu 2 + Lee, K. -W.; Pickett, W. E. Physical Review B, Vol. 70, Issue 16 https://doi.org/10.1103/PhysRevB.70.165109	journal	October 2004
Quasiparticle self-consistent G W method: A basis for the independent-particle approximation Kotani, Takao; van Schilfgaarde, Mark; Faleev, Sergey V. Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165106	journal	October 2007
Ground-state properties of simple elements from GW calculations Kutepov, Andrey; Savrasov, Sergey Y.; Kotliar, Gabriel Physical Review B, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevB.80.041103	journal	July 2009
Electronic structure of Pu and Am metals by self-consistent relativistic G W method Kutepov, Andrey; Haule, Kristjan; Savrasov, Sergey Y. Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155129	journal	April 2012
Unified description of ground and excited states of finite systems: The self-consistent G W approach Caruso, F.; Rinke, P.; Ren, X. Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.081102	journal	August 2012
Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections Kutepov, Andrey L. Physical Review B, Vol. 94, Issue 15 https://doi.org/10.1103/PhysRevB.94.155101	journal	October 2016
When strong correlations become weak: Consistent merging of G W and DMFT Boehnke, L.; Nilsson, F.; Aryasetiawan, F. Physical Review B, Vol. 94, Issue 20 https://doi.org/10.1103/PhysRevB.94.201106	journal	November 2016
Self-consistent solution of Hedin's equations: Semiconductors and insulators Kutepov, Andrey L. Physical Review B, Vol. 95, Issue 19 https://doi.org/10.1103/PhysRevB.95.195120	journal	May 2017
One-electron spectra and susceptibilities of the three-dimensional electron gas from self-consistent solutions of Hedin's equations Kutepov, A. L.; Kotliar, G. Physical Review B, Vol. 96, Issue 3 https://doi.org/10.1103/PhysRevB.96.035108	journal	July 2017
Beyond the quasiparticle approximation: Fully self-consistent G W calculations Grumet, Manuel; Liu, Peitao; Kaltak, Merzuk Physical Review B, Vol. 98, Issue 15 https://doi.org/10.1103/PhysRevB.98.155143	journal	October 2018
Localization of 5 f Electrons in Americium: A Photoemission Study Naegele, J. R.; Manes, L.; Spirlet, J. C. Physical Review Letters, Vol. 52, Issue 20 https://doi.org/10.1103/PhysRevLett.52.1834	journal	May 1984
Self-Consistent Calculations of Quasiparticle States in Metals and Semiconductors Schöne, Wolf-Dieter; Eguiluz, Adolfo G. Physical Review Letters, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevLett.81.1662	journal	August 1998
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections Shishkin, M.; Marsman, M.; Kresse, G. Physical Review Letters, Vol. 99, Issue 24 https://doi.org/10.1103/PhysRevLett.99.246403	journal	December 2007
Understanding Correlations in Vanadium Dioxide from First Principles Gatti, Matteo; Bruneval, Fabien; Olevano, Valerio Physical Review Letters, Vol. 99, Issue 26 https://doi.org/10.1103/PhysRevLett.99.266402	journal	December 2007
Role of the lattice in the light-induced insulator-to-metal transition in vanadium dioxide Weber, Cédric; Acharya, Swagata; Cunningham, Brian Physical Review Research, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevResearch.2.023076	journal	April 2020
Similarities and Differences between LaNiO 2 and CaCuO 2 and Implications for Superconductivity Botana, A. S.; Norman, M. R. Physical Review X, Vol. 10, Issue 1 https://doi.org/10.1103/PhysRevX.10.011024	journal	February 2020
Many-Body Electronic Structure of NdNiO 2 and CaCuO 2 Karp, Jonathan; Botana, Antia S.; Norman, Michael R. Physical Review X, Vol. 10, Issue 2 https://doi.org/10.1103/PhysRevX.10.021061	journal	June 2020
Normal State of Nd 1 − x Sr x NiO 2 from Self-Consistent G W + EDMFT Petocchi, Francesco; Christiansson, Viktor; Nilsson, Fredrik Physical Review X, Vol. 10, Issue 4 https://doi.org/10.1103/PhysRevX.10.041047	journal	December 2020
Variational Total Energies from Φ- and Ψ- Derivable Theories Almbladh, C. -O.; Barth, U. Von; Leeuwen, R. Van International Journal of Modern Physics B, Vol. 13, Issue 05n06 https://doi.org/10.1142/S0217979299000436	journal	March 1999
Fully self-consistent GW calculations for atoms and molecules Stan, A.; Dahlen, N. E.; Leeuwen, R. van Europhysics Letters (EPL), Vol. 76, Issue 2 https://doi.org/10.1209/epl/i2006-10266-6	journal	October 2006

Similar Records

Electronic structure of van der Waals ferromagnet CrI₃ from self-consistent vertex corrected GW approaches

Journal Article · Thu Aug 26 20:00:00 EDT 2021 · Physical Review Materials · OSTI ID:1817197

Spatial non-locality of electronic correlations beyond GW approximation

Journal Article · Sun Sep 19 20:00:00 EDT 2021 · Journal of Physics. Condensed Matter · OSTI ID:1819293

Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard model

Journal Article · Tue Jul 21 20:00:00 EDT 2015 · Journal of Physics. Condensed Matter · OSTI ID:1221921

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Electronic structure of LaNiO2 and CaCuO2 from a self-consistent vertex-corrected GW approach

Citation Formats

References (38)

Similar Records

Related Subjects

Electronic structure of LaNiO₂ and CaCuO₂ from a self-consistent vertex-corrected GW approach