In: Zeitschrift für Kristallographie, 2010, vol. 225, no. 11, p. 514-519
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In: Inorganic Chemistry, 2015, vol. 54, no. 17, p. 8319–8326
The most efficient way to provide domestic lighting nowadays is by light-emitting diodes (LEDs) technology combined with phosphors shifting the blue and UV emission toward a desirable sunlight spectrum. A route in the quest for warm-white light goes toward the discovery and tuning of the lanthanide-based phosphors, a difficult task, in experimental and technical respects. A proper theoretical...
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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: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 28, p. 18547–18557
Ligand field density functional theory (LFDFT) is a methodology consisting of non-standard handling of DFT calculations and post-computation analysis, emulating the ligand field parameters in a non-empirical way. Recently, the procedure was extended for two-open-shell systems, with relevance for inter-shell transitions in lanthanides, of utmost importance in understanding the optical and magnetic...
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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, 2006, vol. 38, no. 2, p. 263-270
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In: Journal of Applied Physics, 2007, vol. 101, no. 1, p. 014911
Morlet wavelet transformation was used to analyze the Co K-edge extended x- ray absorption spectrum of La0.5Ca0.5CoO3−δ. Due to recent success in wavelet analysis of extended x-ray absorption fine structure (EXAFS) data we hoped that the Co–La scattering path could be separated from the Co–Ca scattering path in the EXAFS spectrum of...
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In: Journal of Physics: Condensed Matter, 2006, vol. 17, p. 7995-8003
The electronic and magnetic properties of both LaCoO₃ and La0.5Ca0.5CoO₃ have been investigated by means of ab initio full-potential augmented plane wave plus local orbitals (APW+lo) calculations carried out with the Wien 2k code. The functional used is the local-density approximation LDA +U. Doping with Ca²⁺ introduces holes into the Co–O...
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In: The European Physical Journal B, 2005, vol. 45, no. 4, p. 455-458
We present first-principles calculations for the optical properties of germanium dioxide in the rutile structure. The electronic band structure has been calculated self-consistently within the local density approximation using the full-potential linearized augmented plane wave method. The electronic band structure shows that the fundamental energy gap is direct at the center of the Brillouin...
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