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Volumn 3, Issue 4, 2014, Pages

Ptsi clustering in silicon probed by transport spectroscopy

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC SIMULATIONS; CHARACTERISTIC SIZE; CONTACT MATERIAL; DISCRETE ENERGIES; QUANTUM TRANSPORT; SCHOTTKY BARRIERS; THERMAL ANNEALING PROCESS; TRANSPORT SPECTROSCOPY;

EID: 84893652127     PISSN: None     EISSN: 21603308     Source Type: Journal    
DOI: 10.1103/PhysRevX.3.041025     Document Type: Article
Times cited : (4)

References (46)
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    • heoretical first-principles calculations have been performed within density-functional theory (DFT), as implemented in the SIESTA package [24,25]. We have used an optimized double-&zgr; basis set plus polarization functions for the valence electrons, while core electrons are accounted for by means of norm-conserving pseudopotentials of the Troullier-Martins type. The exchange-correlation energy is treated within the generalized gradient approximation (GGA) [26]. Pt point defects and two- and three-atom aggregates are studied in the 3 × 3 × 3 supercell of the eight-atom bulk Si unit cell, while the clusters of around 1 nm were created in a larger 4 × 4 × 4 supercell. The Brillouin zone was sampled with a 2 × 2 × 2 grid of k points, though a finer 8 × 8 × 8 grid was used for an accurate determination of the densities of states in Fig. 2. All the structures have been optimized until the force on the atoms are lower than 0.04 eV/Å
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