scholarly journals Geometrical and electronic structures of small Co–Mo nanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (9) ◽  
pp. 4933-4940 ◽  
Author(s):  
Xuefang Xie ◽  
Jun Sun ◽  
Biaobing Cao ◽  
Haiming Duan
Keyword(s):  
Genetic Algorithm ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Method

The geometries, energetics and electronic structures of Co13, Mo13, Co12Mo and Mo12Co clusters are systematically investigated by using the first principles method combined with a genetic algorithm.

The Electronic Structures and Magnetic Properties of Co(endi)2(N3)2

2011 ◽  
Vol 217-218 ◽  
pp. 1652-1657
Author(s):  
Zhong Long Wang ◽  
Hui Jin Xu ◽  
Kai Lun Yao
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Magnetic Coupling ◽  
Ferromagnetic Interaction ◽  
Azide Ligand ◽  
Weak Interlayer ◽  
Spin Delocalization ◽  
Magnetic Couplings ◽  
First Principles Method

The electronic structures and magnetic properties of the compound Co(endi)2(N3)2 are studied by means of the first-principles method. According to the calculations, there is ferromagnetic interaction in the compound, and the magnetic coupling comes from the spin delocalization effect from Co2+ to the azide ligand. It is found that there is strong intralayer and weak interlayer magnetic couplings in the compound. It also reveals semi-metallically magnetic properties.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Magnetism and electronic structures of bismuth (stannum) films at the CrI3 (CrBr3) interface

2021 ◽  
Vol 23 (7) ◽  
pp. 4255-4261
Author(s):  
Li Chen ◽  
Chuan Jiang ◽  
Maoyou Yang ◽  
Tao Hu ◽  
Yan Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

From first-principles calculations, the magnetism and electronic structures of bilayer bismuth (stannum) films at the monolayer CrI3 (CrBr3) interface are studied.

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