Interface Electronic And Magnetic Structures Of Layered Fe In Contact With MgO

1991 ◽  
Vol 238 ◽  
Author(s):  
Young Keun Kim ◽  
Michael E. McHenry ◽  
Manuel P. Oliveria ◽  
Mark E. Eberhart
Keyword(s):  
First Principles ◽  
State Of The Art ◽  
Magnetic Moments ◽  
Magnetic Structures ◽  
Consistent Field ◽  
Structure Of Metal ◽  
Metal Ceramic ◽  
Layer Technique ◽  
Self Consistent Field ◽  
Ceramic Interfaces

ABSTRACTA model based on the state-of-the-art, first-principles layer Korringa-Kohn-Rostoker (LKKR) method has proven to be very effective in describing the electronic and magnetic structure of metal/ceramic interfaces. We have performed self-consistent field computations incorporating spin polarization both for Fe/MgO superlattice (bulk technique) and for MgO/Fe/MgO sandwich (layer technique) systems. Muffin-tin potentials were employed for both materials in our computations. Iron layer was embedded in MgO, the host material, to have a [110](100)Fe / [100](100)MgO contact configuration. A large enhancement of magnetic moments has been found at the interface.

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

scholarly journals Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

2011 ◽  
Vol 2 ◽  
pp. 427-447 ◽  
Author(s):  
David M Benoit ◽  
Bruno Madebene ◽  
Inga Ulusoy ◽  
Luis Mancera ◽  
Yohann Scribano ◽  
...  
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
Gold Clusters ◽  
Computational Grids ◽  
Consistent Field ◽  
Self Consistent Field ◽  
Quantum Approach ◽  
Large Systems ◽  
Correlation Corrections ◽  
Thiophene Molecule

We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach is both robust, accurate and can be easily deployed on computational grids in order to provide an efficient computational tool. We also present results on the vibrational spectrum of hydrogen fluoride on pyrene, on the thiophene molecule in the gas phase, and on small neutral gold clusters.

I. First Principles Cluster Calculations for the Electronic Structures of CuO7 Octahedron and CuO5 Pyramid

1997 ◽  
Vol 11 (32) ◽  
pp. 3733-3750 ◽  
Author(s):  
Akihiro Sano ◽  
Mikio Eto ◽  
Hiroshi Kamimura
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Field Method ◽  
Strongly Correlated ◽  
Cluster Systems ◽  
Consistent Field ◽  
Cluster Calculations ◽  
Self Consistent ◽  
Self Consistent Field

In this paper we first describe the multi-configuration self-consistent field method with configuration interaction (MCSCF-CI) which is a variational method most suitable for strongly-correlated cluster systems. Then the calculated results of CuO 6 cluster embedded in hole-doped La 2-x Sr x CuO 4 and of CuO 4 cluster in the electron-doped Nd 2-x Ce x CuO 4 are reviewed. Finally the calculated results on the electronic structure of CuO 5 pyramid embedded in the insulating YBa 2 Cu 3 O 6 and superconducting YBa2Cu3O7 are newly presented. In the latter case we will clarify an important role of the Cu-O chain in the electronic and superconducting state of YBa2Cu3O7 .

scholarly journals Electronic structure of metal-ceramic interfaces.

1990 ◽  
Vol 30 (12) ◽  
pp. 1059-1065 ◽  
Author(s):  
Fumio S. Ohuchi ◽  
Qian Zhong
Keyword(s):  
Electronic Structure ◽  
Structure Of Metal ◽  
Metal Ceramic ◽  
Ceramic Interfaces

scholarly journals Упругое рассеяние нейтрального фтора на атомах Si, O, C и H в диапазоне относительных кинетических энергий 2-200 eV

2019 ◽  
Vol 45 (23) ◽  
pp. 19
Author(s):  
А.П. Палов ◽  
J. Zhang ◽  
M. Baklanov ◽  
Sh. Wei
Keyword(s):  
Elastic Scattering ◽  
Cross Sections ◽  
First Principles ◽  
Interatomic Potentials ◽  
Consistent Field ◽  
Basic Set ◽  
Self Consistent Field ◽  
Scattering Of Atoms ◽  
Relative Kinetic ◽  
Scattering Cross Sections

Binary interatomic potentials F-F, F-Si, F-O, F-C and F-H are calculated from the first principles (ab initio) on the basis of the multi-configuration method of self-consistent field (CAS-SCF) with a basic set of atomic wave functions aug-pp-AV6Z and are used to calculate phase shifts and cross sections of elastic scattering of atoms in the range of relative kinetic energies 2-200 eV. It is expected that the obtained elastic scattering cross sections will be useful for describing sputtering and etching of porous organosilicate films with ethylene bridges used in modern nanoelectronics.

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