In: Zeitschrift für Kristallographie, 2010, vol. 225, no. 11, p. 514-519
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In: Journal of Magnetism and Magnetic Materials, 2015, vol. 396, p. 345–349
Accurate ab initio full-potential augmented plane wave (FP-LAPW) electronic calculations within generalized gradient approximation have been performed for Mn doped ZnSnAs₂ chalcopyrites, focusing on their electronic and magnetic properties as a function of the geometry related to low Mn-impurity concentration and the spin magnetic alignment (i.e., ferromagnetic vs antiferromagnetic). As...
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In: Computational Materials Science, 2013, vol. 77, p. 316–321
The structural and electronic properties of the double perovskite Ba₂MWO₆ with M = Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange–correlation energy optimization to calculate the total energy. Also we...
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In: Physica B: Condensed Matter, 2010, no. 18, p. 3822-3825
The structural and electronic properties of three isostructural transition metal nitrides VN, NbN and TaN have been calculated using the full-potential linearized augmented plane-wave method within a generalized gradient approximation scheme for the exchange-correlation potential. Perfect NaCl structures as well as lattices containing nitrogen vacancies (M₄N₃), and an hexagonal ε-M₂N...
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In: Computational Materials Science, 2005, vol. 33(1-3), p. 175-183
We study the structural and electronic properties of tantalum compounds, i.e. TaC and TaN, by means of accurate first principle total energy calculations using the full-potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method. The calculations are based on density functional theory and we use the local density approximation (LDA) as well as the generalized gradient...
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