BH-DFTB/DFT calculations for iron clusters

We present a study on the structural, electronic, and magnetic properties of Fe n (n = 2 − 20) clusters by performing density functional tight binding (DFTB) calculations within a basin hopping (BH) global optimization search followed by density functional theory (DFT) investigations. The struct...

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Veröffentlicht in:	AIP advances 2016-05, Vol.6 (5), p.055103-055103-14
Hauptverfasser:	Aktürk, Abdurrahman, Sebetci, Ali
Format:	Artikel
Sprache:	eng
Schlagworte:	ANTIFERROMAGNETISM ATOMIC CLUSTERS ATOMS Clusters COMPARATIVE EVALUATIONS COMPUTERIZED SIMULATION CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY CORRELATIONS CRYSTAL STRUCTURE DENSITY FUNCTIONAL METHOD Density functional theory DISSOCIATION ELECTRICAL PROPERTIES Global optimization Icosahedrons IRON MAGIC NUCLEI MAGNETIC MOMENTS MAGNETIC PROPERTIES Magnetism MASS MASS SPECTRA Mathematical analysis Minima OPTIMIZATION Qualitative analysis SPIN SURFACES TIME-OF-FLIGHT METHOD
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