Charge self-consistent density functional theory plus ghost rotationally invariant slave-boson theory for correlated materials

Lee, Tsung-Han; Melnick, Corey; Adler, Ran; Sun, Xue; Yao, Yongxin; Lanatà, Nicola; Kotliar, Gabriel

doi:10.1103/physrevb.110.115126

Charge self-consistent density functional theory plus ghost rotationally invariant slave-boson theory for correlated materials

Journal Article · Fri Sep 13 00:00:00 EDT 2024 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.110.115126· OSTI ID:2440824

^[1]; ^[2]; ^[3]; Sun, Xue ^[3]; ^[4]; ^[5]; Kotliar, Gabriel ^[6]

Rutgers University, Piscataway, NJ (United States); National Chung Cheng University, Chiayi (Taiwan); National Chung Cheng University
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Rutgers University, Piscataway, NJ (United States)
Ames Laboratory, and Iowa State University, Ames, IA (United States)
Rochester Institute of Technology, NY (United States); Flatiron Institute, New York, NY (United States)
Rutgers University, Piscataway, NJ (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

We present a charge self-consistent density functional theory combined with the ghost rotationally invariant slave-boson (DFT+gRISB) formalism for studying correlated materials. Here, this method is applied to SrVO₃ and NiO, representing prototypical correlated metals and charge-transfer insulators. For SrVO₃, we demonstrate that DFT+gRISB yields an accurate equilibrium volume and effective mass close to experimentally observed values. Regarding NiO, DFT+gRISB enables the simultaneous description of charge-transfer and Mott-Hubbard bands, significantly enhancing the accuracy of the original DFT+RISB approach. Furthermore, the calculated equilibrium volume and spectral function reasonably agree with experimental observations.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); National Chung Cheng University, Chiayi (Taiwan)

Sponsoring Organization:: National Science and Technology Council (NSTC) of Taiwan; Simons Foundation; USDOE; USDOE Office of Science (SC); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-07CH11358; SC0022198

OSTI ID:: 2440824

Alternate ID(s):: OSTI ID: 2448517
OSTI ID: 2474627

Report Number(s):: IS-J--11,429

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 11 Vol. 110; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Band structure methods
Density functional theory
Electronic structure
First-principles calculations
Gutzwiller approximation
Many-body techniques
Slave bosons
Strongly correlated systems

Charge self-consistent density functional theory plus ghost rotationally invariant slave-boson theory for correlated materials

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