A first-principles electronic structure study of the high-symmetry surfaces of fcc americium

2007 ◽  
Vol 444-445 ◽  
pp. 184-190
Author(s):  
D. Gao ◽  
A.K. Ray
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Structure Study ◽  
High Symmetry

First-principles electronic structure study of Sc-II

2006 ◽  
Vol 74 (10) ◽  
Author(s):  
A. Ormeci ◽  
K. Koepernik ◽  
H. Rosner
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Structure Study

Possidle Isomers and Electronic Structure of C60H36

1990 ◽  
Vol 206 ◽  
Author(s):  
B. I. Dunlap ◽  
D. W. Brenner ◽  
R. C. Mowrey ◽  
J. W. Mintmire ◽  
D. H. Robertson ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
High Symmetry ◽  
Hydrogen Atoms ◽  
Functional Methods ◽  
Metastable Structure ◽  
Total Energies ◽  
Rice University

ABSTRACTNewly developed empirical hydrocarbon potentials and self-consistent first-principles local density functional methods are used to investigate possible isomers and the electronic structure of C60H36. Within the high symmetry Th structure conjectured by the groups at Rice University there are two inequivalent sets of hydrogen atoms containing twelve and twenty-four atoms respectively. Binding each set either inside or outside of the C60 cage leads to four isomers of C60H36 with inequivalent strain energies. Although we find that placing twelve hydrogens inside the cage can lead to a metastable structure, our calculated total energies suggest that the isomer with all the hydrogens on the outside of the cage is the energetically most stable.

Electronic Structure Study of Ni/Al2O3/Ni from First-Principles

2007 ◽  
Vol 336-338 ◽  
pp. 2540-2542
Author(s):  
Jia Xiang Shang ◽  
Meng Qiu Guo
Keyword(s):  
Electronic Structure ◽  
Spin Polarization ◽  
First Principles ◽  
Tunnel Junctions ◽  
Structure Study ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Absolute Value ◽  
Interface Models ◽  
Discrete Variational Method

The electronic structure and magnetic properties of Ni/Al2O3/Ni tunnel junctions with O-terminated and Al-terminated interface models are investigated by first-principles discrete variational method with the local-spin-density approximation. The results show that the interface atomic has an important effect on interface electronic state and spin polarization as well as TMR ratio. For the O-terminated and Al-terminated interface models, spin polarization at Fermi level of Ni layers exhibit negative. It is found that absolute value of spin polarization as well as TMR ratio of Al-terminated interface models is much larger than that of O-terminated interface, which shows over-oxidization of Al layer could deteriorate magnetoresistance properties.

scholarly journals First-Principles Electronic-Structure Study of Graphene Decorated with 4d-Transition Atoms

Crystals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 29
Author(s):  
Ran Hu ◽  
Wei-Chao Zhang ◽  
Wei-Feng Sun
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Structure Study ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Metal Atoms ◽  
Ionic Bonds ◽  
Magnetic Modification ◽  
Spin Magnetism ◽  
Metal Character

Adsorption configurations, electronic structures and net spins of graphene adsorbing 4d transition atoms are calculated by first-principles calculations to explore the magnetic modification of decorating metal atoms on graphene. Y, Zr and Nb atoms can be adsorbed on graphene sheet via ionic bonds with an evident charge transfer, while Mo, Tc, Ru and Rh atoms form covalent-like bonding with graphene carbon atoms due to orbital hybridization, as indicated by Mulliken atomic charges and electron density differences. The 4d-transition atoms can be adsorbed on a carbon-ring center and atomic-bridge with a high binding energy as the typical chemisorption, which leads to specific modifications in electronic-band character and magnetic properties by introducing electron-states near Fermi-level. By adsorbing 4d-transition atoms, the electronic structure of graphene will alter from a semi-metal to a metal character, and engender net spin magnetism from the spin-polarization in 5s and 4d orbitals of adsorption atoms. This paper provides a significant theoretical basis for further experimental explorations of the atom-decorated graphene in nanoelectronics.

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