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"Ab initio electronic structure calculations for metallic intermediate band formation\r\nin photovoltaic materials"^^ .
"A metallic isolated band in the middle of the band gap of several III-V semiconductors has been predicted\r\nas photovoltaic materials with the possibility of providing substantially enhanced efficiencies. We have investigated\r\nthe electronic band structures and lattice constants of GanAsmM and GanPmM with M5Sc, Ti, V, and\r\nCr, to identify whether this isolated band is likely to exist by means of accurate calculations. For this task, we\r\nuse the SIESTA program, an ab initio periodic density-functional method, fully self consistent in the localdensity\r\napproximation. Norm-conserving, nonlocal pseudopotentials and confined linear combination of atomic\r\norbitals have been used. We have carried out a case study of GanAsmTi and GanPmTi energy-band structure\r\nincluding analyses of the effect of the basis set, fine k-point mesh to ensure numerical convergence, structural\r\nparameters, and generalized gradient approximation for exchange and correlation corrections. We find the\r\nisolated intermediate band when one Ti atom replaces the position of one As ~or P! atom in the crystal\r\nstructure. For this kind of compound we show that the intermediate band relative position inside the band gap\r\nand width are sensitive to the dynamic relaxation of the crystal and the size of the basis set."^^ .
"2002" .
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"65" .
"16" .
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"American Physical Society"^^ .
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"Physical Review B"^^ .
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"10980121" .
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"Perla"^^ .
"Wahnón Benarroch"^^ .
"Perla Wahnón Benarroch"^^ .
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"César"^^ .
"Tablero Crespo"^^ .
"César Tablero Crespo"^^ .
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"Ab initio electronic structure calculations for metallic intermediate band formation\r\nin photovoltaic materials (PDF)"^^ .
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"Ab_initio_electronic_structure_calculations.pdf"^^ .
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"Ab initio electronic structure calculations for metallic intermediate band formation\r\nin photovoltaic materials (Other)"^^ .
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"Ab initio electronic structure calculations for metallic intermediate band formation\r\nin photovoltaic materials (Other)"^^ .
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"Ab initio electronic structure calculations for metallic intermediate band formation\r\nin photovoltaic materials (Other)"^^ .
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"Ab initio electronic structure calculations for metallic intermediate band formation\r\nin photovoltaic materials (Other)"^^ .
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"Ab initio electronic structure calculations for metallic intermediate band formation\r\nin photovoltaic materials (Other)"^^ .
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"indexcodes.txt"^^ .