scholarly journals Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni)

2012 ◽  
Vol 61 (2) ◽  
pp. 026101
Author(s):  
Tang Chun-Mei ◽  
Guo Wei ◽  
Zhu Wei-Hua ◽  
Liu Ming-Yi ◽  
Zhang Ai-Mei ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Structure Stability

Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

2003 ◽  
Vol 801 ◽  
Author(s):  
D.J. Singh ◽  
M. Gupta
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Parent Compound ◽  
Laves Phase ◽  
Lattice Expansion ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

ABSTRACTYFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

Electronic structure and magnetic properties in Nitrogen-doped from density functional calculations

2010 ◽  
Vol 150 (17-18) ◽  
pp. 852-856 ◽  
Author(s):  
Wen-Zhi Xiao ◽  
Ling-Ling Wang ◽  
Liang Xu ◽  
Qing Wan ◽  
An-Lian Pan
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Nitrogen Doped

scholarly journals 2D hybrid CrCl2(N2C4H4)2 with tunable ferromagnetic half-metallicity

2021 ◽  
Author(s):  
Wentao Hu ◽  
Ke Yang ◽  
Alessandro Stroppa ◽  
Alessandra Continenza ◽  
Hua Wu
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Spintronic Devices ◽  
Half Metal

Two-dimensional ferromagnetic (2D FM) half-metal holds great potential for quantum magnetoelectronics and spintronic devices. Here, using density functional calculations and magnetic pictures, we study the electronic structure and magnetic properties...

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.

Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation

2014 ◽  
Vol 887-888 ◽  
pp. 378-383 ◽  
Author(s):  
Yu Chen ◽  
Zheng Jun Yao ◽  
Ping Ze Zhang ◽  
Dong Bo Wei ◽  
Xi Xi Luo ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Valence Bond ◽  
Ternary Alloys ◽  
First Principles Calculation ◽  
Structure Stability ◽  
Alloying Element

The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 ( X=V, Cr, Ni ) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X ( X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.

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