Orbital nonorthogonality effects in band structure calculations within the tight‐binding scheme

1994 ◽  
Vol 62 (2) ◽  
pp. 162-166 ◽  
Author(s):  
D. A. Mirabella ◽  
C. M. Aldao ◽  
R. R. Deza
Keyword(s):  
Band Structure ◽  
Tight Binding ◽  
Band Structure Calculations ◽  
Structure Calculations

TaFe1.14Te3, A New Low-Dimensional Ternary Tantalum Telluride

1993 ◽  
Vol 48 (6) ◽  
pp. 797-811 ◽  
Author(s):  
Jörg Neuhausen ◽  
Elisabeth Potthoff ◽  
Wolfgang Tremel ◽  
Jürgen Ensling ◽  
Philipp Gütlich ◽  
...  
Keyword(s):  
Transition Metals ◽  
Band Structure ◽  
Tight Binding ◽  
Monoclinic Space Group ◽  
Antiferromagnetic Ordering ◽  
Band Structure Calculations ◽  
Metal Atoms ◽  
Low Dimensional ◽  
Structure Calculations ◽  
Tetrahedral Voids

TaFe1.14Te3 is obtained from the elements in sealed quartz ampoules at 600°C. It crystallizes in the monoclinic space group P21/m with a = 7.4262(8), b = 3.6374(5), c = 9.9925(5) Å, and β = 109.166(8)°. The structure is built up from TaFeTe3 layers. Fe atoms with fractional occupancy are situated at the Te surfaces of the TaFeTe3 slabs giving rise to a 3 D connectivity of the TaFeTe3 layers in space. TaFe1.14Te3 exhibits metallic properties and shows an antiferromagnetic ordering at 215 K. Tight-binding band structure calculations show that Fe–Fe and Ta–Fe interactions are important for the electronic stability of TaFe1.14Te3; replacing Fe by more electron-rich transition metals such as Co or Ni may lead to compounds of composition TaM2Te3. A possible structure is derived from that of TaFe1.14Te3 by filling tetrahedral voids within the TaMTe3 layers with additional 3d metal atoms.

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