A First-Principles Tight-Binding Method for Electronic Structure Calculations in Amorphous Solids*

1988 ◽  
Vol 157 (Part_2) ◽  
pp. 515-520 ◽  
Author(s):  
M. Šob ◽  
O. Jepsen ◽  
O.K. Andersen
2005 ◽  
Vol 19 (26) ◽  
pp. 3933-3943
Author(s):  
A. TLAHUICE ◽  
E. FLORES ◽  
D. H. GALVÁN

Electronic structure calculations have been carried out using Extended Hückel tight-binding method for 2 H — MoTe 2 for the cases both unrotated and with rotated planes. It has been found that relative rotations of the tellurium layers ranging from 5 to 16 degrees have the same total energies and total energies/atom as the unrotated structure. Moreover, an increased in metallic behavior has been observed, as long as the degrees of rotated planes are increased. Finally, good agreement has been found among previous experimental measurements in the diffraction pattern of irradiated MoTe 2 and our calculated 5, 6 and 7 degrees of rotations.


1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.


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