Local-density-functional approach to the isostructualγ−αtransition in cerium using the self-consistent linearized-augmented-plane-wave method

1981 ◽  
Vol 23 (3) ◽  
pp. 1266-1291 ◽  
Author(s):  
Warren E. Pickett ◽  
A. J. Freeman ◽  
D. D. Koelling
SPIN ◽  
2020 ◽  
Vol 10 (04) ◽  
pp. 2050024 ◽  
Author(s):  
M’hamed Larbi ◽  
Ali Bentouaf ◽  
Abdelkader Bouazza ◽  
Bouharkat Mbarek ◽  
Brahim Aïssa

We report on our results obtained on the physical properties of BxInyGa[Formula: see text]N quaternary alloys in the zinc-blende phase that are thoroughly considered by the linearized augmented plane wave method, with a full potential within density functional theory, for different concentrations [Formula: see text] and [Formula: see text] as employed in the Wien2k code. We calculated the structural properties, including lattice constant [Formula: see text] and the bulk modulus [Formula: see text]. We computed as well the band structures, the dielectric constant and the refractive index of our quaternary alloys compounds. Finally, nonlinear dependence on the compositions [Formula: see text] and [Formula: see text] are investigated in-depth and still expecting for experimental confirmations. To the best of our knowledge, this is the first theoretical investigation of BxInyGa[Formula: see text]N alloy conducted to date.


2007 ◽  
Vol 567-568 ◽  
pp. 77-80 ◽  
Author(s):  
Dominik Legut ◽  
Mojmír Šob

The ideal tensile strength along the [111] direction in the Fe3Al and Ni3Al intermetallic compounds with the D03 structure has been calculated from the first principles using the fullpotential linearized augmented plane-wave method (FP LAPW) within the density functional theory (DFT). The strains corresponding to the maximum sustainable stresses in both materials were determined and compared. The behavior of atomic magnetic moments as a function of strain was analyzed. The tensile test simulations have been theoretically simulated employing both the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchangecorrelation potential.


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