scholarly journals Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory

2017 ◽  
Vol 118 (2) ◽  
Author(s):  
Masayuki Ochi ◽  
Ryotaro Arita ◽  
Shinji Tsuneyuki
Keyword(s):  
Wave Function ◽  
Transition Metal ◽  
Band Structure ◽  
Metal Oxide ◽  
Function Theory ◽  
Body Wave ◽  
Transition Metal Oxide ◽  
Many Body

Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices

2017 ◽  
Vol 13 (11) ◽  
pp. 5604-5609 ◽  
Author(s):  
Juan A. Santana ◽  
Rohan Mishra ◽  
Jaron T. Krogel ◽  
Albina Y. Borisevich ◽  
Paul R. C. Kent ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Transition Metal Oxide ◽  
Many Body ◽  
Many Body Effects

A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study

2011 ◽  
Vol 115 (35) ◽  
pp. 17540-17557 ◽  
Author(s):  
María Pilar de Lara-Castells ◽  
Alexander O. Mitrushchenkov
Keyword(s):  
Wave Function ◽  
Transition Metal ◽  
Metal Oxide ◽  
Transition Metal Oxide ◽  
Cluster Approach

scholarly journals Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory

2019 ◽  
Vol 58 (12) ◽  
pp. 3890-3893 ◽  
Author(s):  
Jan Wilhelm ◽  
Joost VandeVondele ◽  
Vladimir V. Rybkin
Keyword(s):  
Wave Function ◽  
Function Theory ◽  
Body Wave ◽  
Hydrated Electron ◽  
Many Body

scholarly journals Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory

2019 ◽  
Vol 131 (12) ◽  
pp. 3930-3933
Author(s):  
Jan Wilhelm ◽  
Joost VandeVondele ◽  
Vladimir V. Rybkin
Keyword(s):  
Wave Function ◽  
Function Theory ◽  
Body Wave ◽  
Hydrated Electron ◽  
Many Body

LATTICE DYNAMICS OF TRANSITION METAL OXIDE MnO USING THREE BODY FORCE SHELL MODEL

1989 ◽  
Vol 03 (02) ◽  
pp. 115-118 ◽  
Author(s):  
S. MOHAN
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Shell Model ◽  
Body Force ◽  
Phonon Dispersion ◽  
Transition Metal Oxide ◽  
Many Body ◽  
Experimental Values ◽  
Three Body ◽  
Many Body Interactions

The phonon dispersion curve for the transition metal oxide viz. manganese oxide at room temperature has been calculated for the first time, assuming Mn ++ and O −− ions are highly polarisable. The three body force shell model employed here takes care of the effect of many body interactions in the lattice potential. The aim of this paper is to treat the various interactions between the ions in a more general way without making them numerically equal. The values of the phonon frequencies evaluated by the new approach are in general, in good agreement with the experimental values.

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