Electronic structure and magnetism at the active site in ferredoxin: Ab initio approach to (Fe2S2)2+ complex with the 1st peptide shell

Polyhedron ◽  
2005 ◽  
Vol 24 (16-17) ◽  
pp. 2550-2556 ◽  
Author(s):  
T. Oda ◽  
H. Nagao ◽  
A. Sugiyama ◽  
K. Wada
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Active Site ◽  
Ab Initio Approach

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

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.

Relaxation and electronic structure of surfaces in lithium sulphide: A Hartree-Fock ab initio approach

1993 ◽  
Vol 54 (11) ◽  
pp. 1603-1611 ◽  
Author(s):  
Taieb Ouazzani ◽  
Albert Lichanot ◽  
Cesare Plsani ◽  
Carla Roetti
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Hartree Fock ◽  
Ab Initio Approach

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

The electronic and magnetic structure of Fe-based bulk amorphous metals: An ab-initio approach

2002 ◽  
Vol 754 ◽  
Author(s):  
Yang Wang ◽  
Mike Widom ◽  
Don Nicholson ◽  
Marek Mihalkovic ◽  
Siddartha Naidu
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Local Density ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Amorphous Metals ◽  
Moment Distribution ◽  
Volume Curve ◽  
Ab Initio Approach

ABSTRACTWe applied the locally self-consistent multiple scattering (LSMS) method to the study Fe-based bulk amorphous metals. The LSMS method is an order-N approach to the electronic structure calculation for solid state materials based on density functional theory and local density approximation. Using LSMS method, we performed electronic structure calculations for the supercell samples generated by ab-initio molecular dynamics simulation. The equilibrium atomic volume and the bulk modulus are calculated based on the energy versus volume curve. The magnetic moment distribution in the samples is determined for both collinear and noncollinear cases. A comparison with the experimental results is also made.

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