Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach

2010 ◽  
Vol 132 (2) ◽  
pp. 024312 ◽  
Author(s):  
Alexei A. Buchachenko ◽  
Grzegorz Chałasiński ◽  
Małgorzata M. Szczęśniak
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
State Of The Art ◽  
The State ◽  
Spin Coupling ◽  
Ab Initio Approach

Opportunities and challenges for electrochemistry in studying the electronic structure of nanocrystals

2019 ◽  
Vol 21 (18) ◽  
pp. 8992-9001 ◽  
Author(s):  
Michelle Weber ◽  
Sophia Westendorf ◽  
Björn Märker ◽  
Kai Braun ◽  
Marcus Scheele
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
State Of The Art ◽  
The State ◽  
Spectroscopic Methods

We review the state-of-the-art of determining the electronic structure of nanocrystals in thin films by electrochemistry and emphasize the benefits of correlating electrochemical with spectroscopic methods to this end.

Molecular conformation and electronic structure of 1,1'-bipyrrole. an ab initio approach

1986 ◽  
Vol 130 (4) ◽  
pp. 285-290 ◽  
Author(s):  
E. Ortí ◽  
J. Sánchez-Marín ◽  
P.M. Viruela-Martín ◽  
F. Tomás
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Conformation ◽  
Ab Initio Approach

Theoretical Strength of Metals and Intermetallics from First Principles

2005 ◽  
Vol 482 ◽  
pp. 33-38 ◽  
Author(s):  
Mojmír Šob ◽  
Jaroslav Pokluda ◽  
Miroslav Černý ◽  
Pavel Šandera ◽  
V. Vitek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
State Of The Art ◽  
The State ◽  
Experimental Results ◽  
Theoretical Strength ◽  
Stability Conditions ◽  
The Stability

The state of the art of ab-initio calculations of the theoretical strength (TS) of materials is summarized and a database of selected theoretical and experimental results presented. Differences between theoretical and experimental TS values are discussed by assessing the stability conditions.

scholarly journals Magnetic Ground State and Electronic Structure of Binary Mn2Sb Compound from Ab Initio Calculations

Proceedings ◽  
2020 ◽  
Vol 67 (1) ◽  
pp. 15
Author(s):  
Evgenii D. Chernov ◽  
Alexey V. Lukoyanov
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ground State ◽  
Spin Projection ◽  
Magnetic Ground State ◽  
First Order Phase Transition ◽  
Magnetocaloric Properties ◽  
Ab Initio Approach ◽  
Long Range Ordering ◽  
First Order Phase

Manganese antimonide Mn2−xMxSb, where M is a 3d transition metal, is a prominent binary material due to its high Curie temperature and magnetocaloric properties accompanying the M-induced first-order phase transition for various compositions. In this work, we employed a modern ab initio approach to analyze the magnetic ground state and electronic structure of Mn2Sb for various types of long-range ordering. In the electronic structure of Mn2Sb, it was found to possess the semi-metallic properties with a gap in the minority spin projection.

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