Parametrized linear muffin-tin orbitals atomic-sphere approximation tight-binding scheme: The electronic structure of MoRu alloys

1990 ◽  
Vol 41 (9) ◽  
pp. 5627-5635 ◽  
Author(s):  
Sandra Ferreira ◽  
Jaime Duarte ◽  
Sonia Frota-Pessa
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Atomic Sphere ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation

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.

scholarly journals Study of Electronic and Magnetic Properties of CuPd, CuPt, Cu3Pd and Cu3Pt: Tight Binding Linear Muffin-Tin Orbitals Approach

2015 ◽  
Vol 19 (1) ◽  
pp. 137-144 ◽  
Author(s):  
Shiva Dahal ◽  
Gyanu Kafle ◽  
Gopi Chandra Kaphle ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Tight Binding ◽  
Atomic Sphere ◽  
Band Structure Calculations ◽  
Ordered Alloys ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Structure Calculations ◽  
Magnetic Nature

Electronic structure of ordered alloys CuPd, CuPt, Cu3Pd and Cu3Pt have been studied using Tight Binding Linear Muffin-Tin Orbitals Atomic Sphere Approximation (TB-LMTO-ASA). For the electronic properties, we have performed band structure calculations. Our findings show that all the systems considered are metallic in nature. To know the contribution of the orbitals in the bands, the system is analyzed via fat bands which reveal most of the contributions on valence band for CuPd, CuPt, Cu3Pd and Cu3Pt is from d-orbital and on conduction band is from s and p-orbitals. We have also checked the magnetic properties of the alloys. The density of states for spin up and spin down electrons have found to be same in each and every steps, showing non-magnetic nature of CuPd, CuPt, Cu3Pd and Cu3Pt.Journal of Institute of Science and Technology, 2014, 19(1): 137-144

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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