Study of the Electronic Structure and Magnetic Properties of ε-Fe2O3 by First-Principles Calculation and Molecular Orbital Calculations

2012 ◽  
Vol 116 (15) ◽  
pp. 8688-8691 ◽  
Author(s):  
Marie Yoshikiyo ◽  
Kana Yamada ◽  
Asuka Namai ◽  
Shin-ichi Ohkoshi
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Molecular Orbital ◽  
First Principles ◽  
First Principles Calculation ◽  
Molecular Orbital Calculations

scholarly journals Mechanism of Oxygen Reduction Reaction for Sulfur-Doped Graphene Catalyst: First-principles research

2021 ◽  
Vol 290 ◽  
pp. 01017
Author(s):  
Guifa Li ◽  
Hui Wang
Keyword(s):  
Electronic Structure ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Molecular Orbital ◽  
First Principles ◽  
Physical Adsorption ◽  
Reduction Reaction ◽  
First Principles Calculation ◽  
Doped Graphene ◽  
Lowest Unoccupied Molecular Orbital

The mechanism of oxygen reduction reaction for surfur-doped graphene catalyst was investigated by first-principles calculation. Several parameters, such geometry structure, reaction energy and electronic structure were used to analyze the reaction process. The results show that the OOH molecule absorbed on S-graphene with pyridine structure exhibits chemical adsorption. But the OOH molecule on S-graphene with pyrrole structure performs physical adsorption. The adsorbed energies of OOH molecule on S-graphene prove such phenomenon. The electronic structure shows that the excellent ORR of OOH molecule on S-graphene with pyridine structure comes from their adjacent energy level of valence electron no matter in highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO).

First-principles study of electronic structure, chemical bonding and elastic properties for new superconductor CaFeAs2

2017 ◽  
Vol 31 (02) ◽  
pp. 1650263
Author(s):  
J. G. Yan ◽  
Z. J. Chen ◽  
G. B. Xu ◽  
Z. Kuang ◽  
T. H. Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculation ◽  
Hard Material ◽  
Dirac Cone ◽  
First Time ◽  
New Superconductor

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

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