scholarly journals Evolution of Spectral Functions in Doped Transition Metal Oxides

1997 ◽  
Vol 11 (32) ◽  
pp. 3849-3857 ◽  
Author(s):  
H. Kajueter ◽  
G. Kotliar ◽  
D. D. Sarma ◽  
S. R. Barman
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Spectral Function ◽  
Transition Metal Oxides ◽  
Mean Field Theory ◽  
Mean Field ◽  
Correlated Electrons ◽  
Infinite Dimensions ◽  
Spectral Functions ◽  
Early Transition Metal

We discuss the experimental photoemission and inverse photoemission of early transition metal oxides, in the light of the dynamical mean field theory of correlated electrons which becomes exact in the limit of infinite dimensions. We argue that a comprehensive description of the experimental data requires spatial inhomogeneities and present a calculation of the evolution of the spectral function in an inhomogeneities and present a calculation of the evolution of the spectral function in an inhomogenous system with various degrees of inhomogeneity. We also point out that comparison of experimental results and large d calculations require that the degree of correlation and disorder is larger in the surface than in the bulk.

scholarly journals Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides

2012 ◽  
Vol 100 (6) ◽  
pp. 67001 ◽  
Author(s):  
Jan M. Tomczak ◽  
Michele Casula ◽  
Takashi Miyake ◽  
Ferdi Aryasetiawan ◽  
Silke Biermann
Keyword(s):  
Field Theory ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field Theory ◽  
Dynamical Screening

scholarly journals Systematic beyond-DFT study of binary transition metal oxides

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Subhasish Mandal ◽  
Kristjan Haule ◽  
Karin M. Rabe ◽  
David Vanderbilt
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Photoemission Spectroscopy ◽  
Dft Methods ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Arpes Data

AbstractVarious methods going beyond density functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods can be expected to be when applied to a given strongly correlated solid. It is thus of pressing interest to compare their accuracy as they apply to different categories of materials. Here we introduce a novel paradigm in which a chosen set of beyond-DFT methods is systematically and uniformly tested on a chosen class of materials. For a first application, we choose the target materials to be the binary transition metal oxides FeO, CoO, MnO, and NiO in their antiferromagnetic phase and present a head-to-head comparison of spectral properties as computed using the various methods. We also compare with available experimental angle-resolved photoemission spectroscopy (ARPES), inverse-photoemission spectroscopy, and with optical absorption. For the class of compounds studied here, we find that both B3LYP and eDMFT reproduce the experiments quite well, with eDMFT doing best, in particular when comparing with the ARPES data.

Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO

2020 ◽  
Vol 22 (12) ◽  
pp. 6606-6618 ◽  
Author(s):  
Benjamin A. Jackson ◽  
Evangelos Miliordos
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Electronic States ◽  
Weak Field ◽  
Radical Mechanism ◽  
Spin States ◽  
Excited Electronic States ◽  
Early Transition Metal ◽  
High Spin States

We perform multireference calculations on the ZrO + CH4 reaction for ground and excited electronic states. Weak-field ligands are shown to stabilize the high spin states of ZrO with oxyl character, which facilitate the reaction via a radical mechanism.

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