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.

A DFT Study of Electronic and Magnetic Properties of Cr2O3 using Spin-Polarized Approach

2018 ◽  
Vol 1 (1) ◽  
pp. 91-96
Author(s):  
Abeer E. Aly ◽  
D. P. Rai
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Correlation Approximation

The study of Cr2O3 magneto-electric material, particularly, the profound understanding of its antiferro-magnetic, is vital for its spintronics applications. In this paper, we present a study on electronic and magnetic properties of Cr2O3 crystal using the first-principles calculations based on the density functional theory. For more accurate results, additional Hubbard (U) parameter has been employed to GGA as well. Our calculated results are homogeneous with available experimental measurements. Results show the effects produced by GGA+U method upon the electronic and magnetic features of the material. We prove that, the spherically symmetric GGA+U approach for exchange correlation approximation portray is a superior depiction of electronic and magnetic properties of Cr2O3.

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.

The electronic and magnetic properties of (Mn,N)-codoped ZnO from first principles

2010 ◽  
Vol 108 (11) ◽  
pp. 113924 ◽  
Author(s):  
L. Zhao ◽  
P. F. Lu ◽  
Z. Y. Yu ◽  
X. T. Guo ◽  
Y. Shen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic And Magnetic Properties
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