Theory of mott insulators

Brandow, B.H.

doi:10.1002/qua.560100845

Cited by 29 publications

(7 citation statements)

References 60 publications

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“…A viable method beyond this approximation has yet to be proposed. Perhaps an new look at quasi‐degenerate perturbation theory (QDPT) 59–66 is warranted. For all the theoretical effort expended, QDPT had virtually no relevant chemical applications.…”

Section: Assessment and Perspectivesmentioning

confidence: 99%

A perspective on the CASPT2 method

Pulay¹

2011

Int J of Quantum Chemistry

171

161

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The CASPT2 method, developed by Roos and coworkers, is reviewed.The rationale for a method that can deal with arbitrary strongly correlated systems at affordable computational cost is presented, and the main milestones in the 20-year history of CASPT2 are listed. The basic features of the method are summarized. The strengths and weaknesses of CASPT2 are assessed. Its main strength is its ability to deal with arbitrary electronic states at a reasonable computational cost, and giving exact spin states. Its main limitation is that, it is not a black box method, and requires considerable experience to use. Another limitation is that, for accurate results, the active space must be generally larger than the minimum required to describe only the strong (static) correlation. Including dynamical correlation at an earlier stage may resolve some of these issues.

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Section: Assessment and Perspectivesmentioning

confidence: 99%

A perspective on the CASPT2 method

Pulay¹

2011

Int J of Quantum Chemistry

171

161

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“…More recently these best single determinant results are used for molecular systems by Jackels and Davidson [ 161 and Hush [ 161. In this article we transend the earlier condensed matter studies [2,15,16] by actually computing our parameters and by incorporating correlations beyond the best single determinant, rather than choosing the parameters on an empirical basis and thus in a sense incorporating correlation into the approximate best single determinant picture.…”

Section: Theoretical and Computational Considerationsmentioning

confidence: 99%

“…[ 121 were strongly criticized by Eastman and Freeouf [lo]. Additional problems in applying cluster models to ionic situations were discussed by Kunz and Klein [ 141. In addition, a method of probing the question of narrow-band materials which bridges the gap between the empirical approaches and the ab initio has been developed by Brandow [2,15]. This method uses the unrestricted Hartree-Fock (UHF) approach as a basis and permits one-electron solutions which don't have the periodic lattice periodicity but are commensurate with it.…”

Section: Introductionmentioning

confidence: 99%

Properties of narrow band insulators

Kunz

2009

Int. J. Quantum Chem.

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The general electronic properties of solids containing narrow bands is explored. A typical example of such a solid at its most difficult is NiO which is insulating, independent of magnetic ordering, and has a narrow, partly filled, 3d Ni band and a broad, filled 2p 0 band. We approach the description of these solids from a best single determinant point of view and find, for NiO as an example, the 0 2p bands best described by conventional energy band theory and the narrow Ni 3d levels by localized states (that is, a valence bond description). Calculations for NiO are performed in this limit using unrestricted Hartree-Fock techniques. The improvements needed are discussed and systematic techniques for their implementation described. The effect of such improvements is computed for NiO and an electronic structure for NiO is obtained, in reasonable agreement with experiment.

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“…[ 9 ] The modulation of these multiple interactions in Mott insulators under various external excitation leads to a metal–insulator transition (MIT) with abrupt changes in electrical, magnetic, optical, and thermal properties. [ 10 ] Although the underlying mechanisms of MIT in Mott insulators are debatable and unclear due to their complex nature, numerous efforts have been made to harness these intriguing and unique physical phenomena for technological applications. These advances are particularly notable in next‐generation multifunctional nanoelectronics.…”

Section: Introductionmentioning

confidence: 99%

Nanoelectronics Using Metal–Insulator Transition

Lee,

Kim,

Gim

et al. 2023

Advanced Materials

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Metal‐insulator transition coupled with an ultrafast, significant, and reversible resistive change in Mott insulators has attracted tremendous interest for investigation into next‐generation electronic and optoelectronic devices, as well as a fundamental understanding of condensed matter systems. Although the mechanism of MIT in Mott insulators is still controversial, great efforts have been made to understand and modulate MIT behavior for various electronic and optoelectronic applications. In this review, we highlight recent progress in the field of nanoelectronics utilizing MIT. We begin with a brief introduction to the physics of MIT and its underlying mechanisms. After discussing the MIT behaviors of various Mott insulators, we describe recent advances in the design and fabrication of nanoelectronics devices based on MIT, including memories, gas sensors, photodetectors, logic circuits, and artificial neural networks. Finally, we provide an outlook on the development and future applications of nanoelectronics utilizing MIT. This review can serve as an overview and a comprehensive understanding of the design of MIT‐based nanoelectronics for future electronic and optoelectronic devices.This article is protected by copyright. All rights reserved

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Theory of mott insulators

Cited by 29 publications

References 60 publications

A perspective on the CASPT2 method

A perspective on the CASPT2 method

Properties of narrow band insulators

Nanoelectronics Using Metal–Insulator Transition

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