scholarly journals Screened Coulomb interactions in metallic alloys. I. Universal screening in the atomic-sphere approximation

2002 ◽  
Vol 66 (2) ◽  
Author(s):  
A. V. Ruban ◽  
H. L. Skriver
Keyword(s):  
Universal Screening ◽  
Metallic Alloys ◽  
Coulomb Interactions ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation

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.

Electronic Structure and Energetics of LaNi5, α-La2Ni10H and β-La2Ni10H14

1998 ◽  
Vol 513 ◽  
Author(s):  
H. Nakamura ◽  
D. Nguyen-Manh ◽  
D. G. Pettifor
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Charge Density ◽  
Tight Binding ◽  
Site Occupancy ◽  
Heat Of Formation ◽  
Hydrogen Atoms ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation

ABSTRACTThe electronic structure and energetics of LaNi5, its hydrogen solution (α-La2Ni10H) and its hydride (β-La2Ni10H14) were investigated by means of the tight-binding linear muffin-tin orbitals method within the atomic sphere approximation (TB-LMTO-ASA). Preferred site occupancy by the absorbed hydrogen atoms was investigated in terms of the charge density of the interstitial sites and the total energy, both of which indicate that the 6m site in the P6/mmm symmetry is the most preferred. A negative heat of formation of La2Ni10H14 was obtained from the total energy calculations.

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 Epitaxial Silicon Interfaces

1990 ◽  
Vol 193 ◽  
Author(s):  
Hideaki Fujitani ◽  
Setsuro Asano
Keyword(s):  
Electronic Structure ◽  
Schottky Barrier ◽  
Barrier Height ◽  
Atomic Structure ◽  
Schottky Barrier Height ◽  
Orbital Method ◽  
Epitaxial Silicon ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation

ABSTRACTUsing the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA), we studied the electronic structure of the Si(111) interface for four different materials: CaF2, NiSi2, CoSi2, and YSi2. We examined how the interface states and Schottky barrier height depend on the interface atomic structure.

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