Ground State Properties of the Ai-Ti System

1990 ◽  
Vol 186 ◽  
Author(s):  
Prabhakar P. Singh ◽  
Mark Asta ◽  
Didier deFontaine ◽  
Mark van Schilfgaarde
Keyword(s):  
Ground State ◽  
Complete Agreement ◽  
Full Potential ◽  
Atomic Sphere ◽  
Lattice Constants ◽  
Ground State Properties ◽  
Lmto Method ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Low Symmetry

AbstractGround state structural energies and lattice constants of Al-Ti system have been studied using the linear muffin-tin orbital (LMTO) method. In particular, we examine the effects of various approximations for the potential on the structural energies of low-symmetry compounds such as Al3Ti. In order to stabilize Al3Ti, in the atomic sphere approximation, the Muffin-Tin correction is essential although the resulting c/a is 10% too large. The lattice constants calculated with the full-potential LMTO method are in complete agreement with experiments, indicating the importance of non-sphericity of the potential for low-symmetry systems.

Effect of Substitutions at the Nickel Site on the Electronic Structure of LaNi5 and its Hydrides

1998 ◽  
Vol 513 ◽  
Author(s):  
M. Gupta
Keyword(s):  
Electronic Structure ◽  
P Element ◽  
Atomic Sphere ◽  
P Elements ◽  
Self Consistent ◽  
Lmto Method ◽  
Sphere Approximation ◽  
Ni Substitution ◽  
Atomic Sphere Approximation ◽  
The Stability

ABSTRACTThe effect of Ni substitution in LaNi5 by 3d and s-p elements on the electronic structure of the intermetallic and its hydrides has been investigated using the self consistent linear muffin tin orbital (LMTO) method in the atomic sphere approximation (ASA). The Fermi level, EF, of LaNi4M (M = Fe,Co,Mn) is found to lie in the narrow additional M 3d subband above the Ni d states, leading to an increase in the density of states (DOS) at EF. In contrast, the substitution of Ni by an s element of the 3d series, Cu, or by an s-p element: Al or Sn results in a progressive filling of the Ni-d bands and in a decrease of the DOS at EF. In all the substituted intermetallic compounds, we find that the lattice expansion accounts for less than 50% of the observed decreased stability, this shows the importance of the effect of chemical substitution. We also discuss the factors which affect the electronic structure and the stability of the hydrides and compare our results with available experimental data.

Electronic Structure of Tunable Materials MnAl and MnGa

1999 ◽  
Vol 603 ◽  
Author(s):  
A. N. Chantis ◽  
D. O. Demchenko ◽  
A. G. Petukhov ◽  
W. R. L. Lambrecht
Keyword(s):  
Magnetocrystalline Anisotropy ◽  
Magnetic Moments ◽  
Anisotropy Energy ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Lattice Constants ◽  
Lmto Method ◽  
Sphere Approximation ◽  
Good Agreement ◽  
Magnetocrystalline Anisotropy Energy

AbstractWe present first-principle calculations of equilibrium lattice constants, band structures, densities of states and magnetocrystaline anisotropy energy for bulk MnAl and MnGa. The linear-muffin-tin-orbital (LMTO) method has been used within the framework of the local spin density approximation (LSDA). Both the atomic sphere approximation (ASA) and the full-potential (FP) versions of the LMTO method were employed. Calculations of the equilibrium structures were performed both for paramagnetic and ferromagnetic phases of MnAl and MnGa. The results of these calculations indicate that the large tetragonal distortion of the crystal structure is caused by the spin polarization of the electronic subsystem. The magnetocrystalline anisotropy energy per unit cell for MnAl and MnGa is shown to be 0.244 meV and 0.422 meV respectively. This is in good agreement with previous calculations and some experimental data. Magnetic moments, density of states and dependence of magnetocrystalline anisotropy energy on the lattice constant ration c/a are also found to be in good agreement with previous results.

First Principles Study of Electronic and Elastic Properties of AlY

2014 ◽  
Vol 1047 ◽  
pp. 45-50
Author(s):  
Mani Shugani ◽  
Mahendra Aynyas ◽  
S.P. Sanyal
Keyword(s):  
Elastic Properties ◽  
Elastic Constants ◽  
Ground State ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Lattice Constants ◽  
Ground State Properties ◽  
Experimental Values ◽  
Good Agreement

We have used full potential linear augmented plane wave method within thegeneralized gradient approximation to investigate the structural, electronic and elastic properties of the AlY. The ground state properties are determined for the AlY. The calculated ground state properties such as lattice constants, bulk modulus and elastic constants agree well with the experimental values. From band structure curves it is found that AlY is metallic in nature. The elastic constants are in good agreement with previous theoretical and experimental results.

scholarly journals First-principles Dzyaloshinskii–Moriya interaction in a non-collinear framework

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
R. Cardias ◽  
A. Szilva ◽  
M. M. Bezerra-Neto ◽  
M. S. Ribeiro ◽  
A. Bergman ◽  
...  
Keyword(s):  
First Principles ◽  
Real Space ◽  
Orbit Coupling ◽  
Magnetic Configuration ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Moriya Interaction

AbstractWe have derived an expression of the Dzyaloshinskii–Moriya interaction (DMI), where all the three components of the DMI vector can be calculated independently, for a general, non-collinear magnetic configuration. The formalism is implemented in a real space—linear muffin-tin orbital—atomic sphere approximation (RS-LMTO-ASA) method. We have chosen the Cr triangular trimer on Au(111) and Mn triangular trimers on Ag(111) and Au(111) surfaces as numerical examples. The results show that the DMI (module and direction) is drastically different between collinear and non-collinear states. Based on the relation between the spin and charge currents flowing in the system and their coupling to the non-collinear magnetic configuration of the triangular trimer, we demonstrate that the DMI interaction can be significant, even in the absence of spin-orbit coupling. This is shown to emanate from the non-collinear magnetic structure, that can induce significant spin and charge currents even with spin-orbit coupling is ignored.

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