Spin-polarized relativistic linear-muffin-tin-orbital method: Volume-dependent electronic structure and magnetic moment of plutonium

1991 ◽  
Vol 43 (18) ◽  
pp. 14414-14422 ◽  
Author(s):  
I. V. Solovyev ◽  
A. I. Liechtenstein ◽  
V. A. Gubanov ◽  
V. P. Antropov ◽  
O. K. Andersen
Keyword(s):  
Electronic Structure ◽  
Magnetic Moment ◽  
Orbital Method ◽  
Spin Polarized ◽  
Linear Muffin Tin Orbital

scholarly journals Program LMTART for electronic structure calculations

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Sergej Y. Savrasov
Keyword(s):  
Electronic Structure ◽  
Computer Program ◽  
Electronic Structure Calculations ◽  
Orbital Method ◽  
Full Potential ◽  
Structure Calculations ◽  
Linear Muffin Tin Orbital

AbstractA computer program LMTART for electronic structure calculations using full potential linear muffin-tin orbital method is described.

Electronic structure of random semiconductor alloys by the tight-binding linear muffin-tin orbital method

1989 ◽  
Vol 40 (14) ◽  
pp. 10029-10032 ◽  
Author(s):  
J. Kudrnovský ◽  
V. Drchal ◽  
M. Šob ◽  
N. E. Christensen ◽  
O. K. Andersen
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Orbital Method ◽  
Semiconductor Alloys ◽  
Linear Muffin Tin Orbital

scholarly journals Native defects and carbon impurity in cubic BN

1998 ◽  
Vol 3 ◽  
Author(s):  
I. Gorczyca ◽  
A. Svane ◽  
N. E. Christensen
Keyword(s):  
Electronic Structure ◽  
Lattice Relaxation ◽  
Function Technique ◽  
Orbital Method ◽  
Full Potential ◽  
Carbon Impurity ◽  
Native Defects ◽  
Relaxation Effects ◽  
Carbon Impurities ◽  
Linear Muffin Tin Orbital

Using the Green’s function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we study the electronic structure of native defects and substitutional carbon impurities in cubic BN. To include the lattice relaxation effects a supercell approach in connection with the full-potential linear muffin-tin-orbital method is applied.

FIRST PRINCIPLES STUDY OF THE ELECTRONIC STRUCTURE AND FERROMAGNETISM OF THE V-DOPED BN(5, 5) NANOTUBE

2008 ◽  
Vol 22 (18) ◽  
pp. 1749-1756 ◽  
Author(s):  
K. H. HE ◽  
G. ZHENG ◽  
G. CHEN ◽  
M. WAN ◽  
G. F. JI
Keyword(s):  
Electronic Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Ferromagnetic Properties ◽  
Generalized Gradient Approximation ◽  
First Principles Study ◽  
Spin Polarized

The structural, electronic and ferromagnetic properties of the V-doped BN(5, 5) are investigated by using first-principles spin-polarized calculations within generalized gradient approximation. The optimized structure shows that the V atom moves outwards and the hexagonal rings with the V atom experience significant distortion. The electronic structure indicates that the V-doped BN(5, 5) nanotube is half-metallic. The majority ferromagnetic moment comes from the V atom and slight magnetic moment is provided by the B atoms which are near to the V atom, while a little negative magnetic moment is contributed by the N atoms.

INVESTIGATION OF STRUCTURAL PHASE TRANSFORMATION IN HALF METALLIC FERROMAGNETIC EuN UNDER PRESSURE

2011 ◽  
Vol 25 (06) ◽  
pp. 851-862
Author(s):  
VIPUL SRIVASTAVA ◽  
M. RAJAGOPALAN ◽  
SANKAR P. SANYAL
Keyword(s):  
Magnetic Moment ◽  
Local Density ◽  
Magnetic Moments ◽  
Structural Phase ◽  
Tight Binding ◽  
Cesium Chloride ◽  
Orbital Method ◽  
Electronic Band ◽  
Half Metallic ◽  
Spin Polarized

The results of first principles calculations of the electronic band structures, density of states, band gap, equilibrium lattice constants, cohesive energies, bulk moduli and magnetic moments are presented for the EuN with rock salt as ambient structure and cesium chloride as high-pressure structure. The tight-binding linear muffin tin orbital method within the local-density approximation is used. Both spin-polarized and non-spin polarized calculations are performed. The magnetic and structural stabilities are determined from the total energy calculations for both nonmagnetic (NM) and ferro-magnetic (FM) states. From the present study EuN illustrates half-metallic. The FM phase is more stable than NM phase. We further predict EuN undergoes a transition from NaCl -type (B1) to CsCl -type structure (B2) at 14.6 GPa, which could not be compared owing to the need of experimental and theoretical results. Futhermore, the bulk moduli, first-order pressure derivatives and magnetic moments are also estimated in B1 and B2 phases. The magnetic moment is estimated to be nearly 6 μB, which is in good agreement with the others reported value. A small decrease in magnetic moment is observed under pressure.

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