scholarly journals Tuning the Dirac Cone of Bilayer and Bulk Structure Graphene by Intercalating First Row Transition Metals Using First-Principles Calculations

2018 ◽  
Vol 122 (9) ◽  
pp. 4768-4782 ◽  
Author(s):  
Srimanta Pakhira ◽  
Jose L. Mendoza-Cortes
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
First Principles Calculations ◽  
Dirac Cone ◽  
Bulk Structure

Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations

2018 ◽  
Vol 439 ◽  
pp. 1158-1162 ◽  
Author(s):  
X.B. Yuan ◽  
Y.L. Tian ◽  
X.W. Zhao ◽  
W.W. Yue ◽  
G.C. Hu ◽  
...  
Keyword(s):  
Transition Metals ◽  
Spin Polarization ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Correlations of Equilibrium Properties and Electronic Structure of Pure Metals

Materials ◽  
2019 ◽  
Vol 12 (18) ◽  
pp. 2932
Author(s):  
Jianhong Dai ◽  
Dongye He ◽  
Yan Song
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Bulk Modulus ◽  
Critical Point ◽  
First Principles ◽  
Cohesive Energy ◽  
First Principles Calculations ◽  
Structure Parameter ◽  
Valence Transition ◽  
Pure Metals

First principles calculations were carried out to study the equilibrium properties of metals, including the electrons at bonding critical point; ebcp; cohesive energy; Ecoh; bulk modulus; B; and, atomic volume; V. 44 pure metals, including the s valence (alkali), p valence (groups III to V), and d valence (transition) metals were selected. In the present work, the electronic structure parameter ebcp has been considered to be a bridge connecting with the equilibrium properties of metals, and relationships between ebcp and equilibrium properties (V; Ecoh; and B) are established. It is easy to estimate the equilibrium properties (Ecoh; V, and B) of pure metals through proposed formulas. The relationships that were derived in the present work might provide a method to study the intrinsic mechanisms of the equilibrium properties of alloys and to develop new alloys.

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