scholarly journals Electronic and magnetic properties of endohedrally doped fullerene Mn@C60: A total energy study

2008 ◽  
Vol 128 (7) ◽  
pp. 074304 ◽  
Author(s):  
Guangping Li ◽  
R. F. Sabirianov ◽  
Jing Lu ◽  
X. C. Zeng ◽  
W. N. Mei
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
Electronic And Magnetic Properties

An ab initio investigation of the electronic and magnetic properties of graphite and nickel-doped graphite

2021 ◽  
Vol 93 (4) ◽  
pp. 40401
Author(s):  
Abdellah Sellam ◽  
El Kebir Hlil ◽  
Rodolphe Heyd ◽  
Abdelaziz Koumina
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
Magnetic Moments ◽  
Structure Optimization ◽  
Crystallographic Structure ◽  
Ni Doping ◽  
Potential Approximation ◽  
Metallic Behavior ◽  
Electronic And Magnetic Properties ◽  
Forms Of Carbon

In this paper, the KKR (Korringa, Kohn, and Rostoker) is presented with coherent potential approximation methods which is used to investigate the electronic and magnetic properties of allotropic graphite forms of carbon and nickel-doped graphite. The density of states (DOS), band structure, total energy, and the magnetic moments of atoms are computed. The crystallographic structure optimization is carried out by evaluating the total energy as a function of unit lattice parameters. The DOS analysis reveals a partially metallic behavior of the compound. The magnetism vs the Ni-doping content in C1−xNix is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.

scholarly journals Structural, electronic and magnetic properties of the MnGa(111)-1 × 2 and 2 × 2 reconstructions: Spin polarized first principles total energy calculations

2017 ◽  
Vol 419 ◽  
pp. 286-293 ◽  
Author(s):  
Reyes Garcia-Diaz ◽  
Gregorio H. Cocoletzi ◽  
Andrada-Oana Mandru ◽  
Kangkang Wang ◽  
Arthur R. Smith ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Total Energy ◽  
First Principles ◽  
Energy Calculations ◽  
Electronic And Magnetic Properties ◽  
Spin Polarized

A Multi-Atom, Self-Consistent, Relativistic Kkr Electronic Structure Program: Numerical Aspects and Applications

1991 ◽  
Vol 253 ◽  
Author(s):  
G. Y. Guo ◽  
W. M. Temmerman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Elastic Constants ◽  
Numerical Techniques ◽  
Structure Program ◽  
Energy Calculations ◽  
Electronic And Magnetic Properties ◽  
Static Spin ◽  
Self Consistent

ABSTRACTA KKR program for self-consistent electronic structure and total energy calculations of complex solids has been developed. This program has been used to study structural, electronic and magnetic properties of a number of solids. In this paper, we give a description of several numerical techniques used in this KKR program which might be of use to other practitioners. We also present some results obtained using this program: c/a ratio of hexagonal Y, elastic constants of Mo, TiC and MgO, and static spin susceptibility of Pd.

Modulating electronic and magnetic properties of zigzag MoSe2 nanoribbons with different edge structures

2019 ◽  
Vol 109 ◽  
pp. 93-100 ◽  
Author(s):  
Xu Zhao ◽  
Qingqing Yang ◽  
Hui Zhang ◽  
Yonghui Gao ◽  
Haiyang Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties

Modulation of electronic and magnetic properties of monolayer chromium trihalides by alloy and strain engineering

2021 ◽  
Vol 129 (15) ◽  
pp. 155104
Author(s):  
Qian Wang ◽  
Nannan Han ◽  
Xuyang Zhang ◽  
Chenhui Zhang ◽  
Xixiang Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Strain Engineering ◽  
Electronic And Magnetic Properties
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