Effect of N atom and lattice constant on electronic structures and magnetic properties of Fe16N2 calculated by band structure calculation based on local-density approximation

1997 ◽  
Vol 167 (3) ◽  
pp. 259-263 ◽  
Author(s):  
Hiroyuki Nakajima ◽  
Yoshiko Ohashi ◽  
Kazuo Shiiki
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Lattice Constant ◽  
Electronic Structures ◽  
Local Density Approximation ◽  
Local Density ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Density Approximation

THE PROBLEM OF THE BAND GAP IN LDA CALCULATIONS

2007 ◽  
Vol 14 (03) ◽  
pp. 481-487 ◽  
Author(s):  
I. N. YAKOVKIN ◽  
P. A. DOWBEN
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Band Gap ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Fine Tuning ◽  
Density Approximation ◽  
Functional Theory ◽  
Basic Physics

In calculating band structure, the local density approximation and density functional theory are widely popular and do reproduce a lot of the basic physics. Regrettably, without some fine tuning, the local density approximation and density functional theory do not generally get the details of the experimental band structure correct, in particular the band gap in semiconductors and insulators is generally found to be too small when compared with experiment. For experimentalists using commercial packages to calculate the electronic structure of materials, some caution is indicated, as some long-standing problems exist with the local density approximation and density functional theory.

AB-INITIO BAND STRUCTURE CALCULATION FOR MAGNETIC MULTILAYERS

1993 ◽  
Vol 07 (01n03) ◽  
pp. 456-459 ◽  
Author(s):  
J. STICHT ◽  
F. HERMAN ◽  
J. KÜBLER
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Coupling Strength ◽  
First Principles ◽  
Exchange Coupling ◽  
Magnetic Multilayers ◽  
Structure Calculation ◽  
Band Structure Calculation

The magnetic properties of magnetic multilayers are studied using first principles total energy calculations. In this paper we present our results for bcc Fe multilayers with a (001) stacking direction. Using Nb as a spacer material we find an oscillating exchange coupling with a period of about 4.6 Å( ≈3 Nb monolayers). A detailed study of the magetic moments in the Nb spacer is given. Furthermore we discuss the dependence of the exchange coupling strength as a function of the thickness of the Fe slabs.

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF BaCuSi2O6

2010 ◽  
Vol 24 (14) ◽  
pp. 2205-2210
Author(s):  
T. JEONG
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Density Approximation ◽  
Structure And Properties ◽  
Functional Theory ◽  
The Density Functional Theory

The electronic properties of BaCuSi 2 O 6 are studied by band structure calculation based on the density functional theory within local density approximation. We find that the electronic structure and properties are dominated by the layered character of the crystal structure arising from the in plane Cu 3d and O 2p electron interactions.

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