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Studio delle proprietà optoelettroniche delle leghe HfxSi1-xO2

Studio delle proprietà optoelettroniche delle leghe HfxSi1-xO2

Mawloud OULD MOUSSA

65,61 €
IVA incluido
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Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
Materia
Teoría general del derecho
ISBN:
9786208969042
65,61 €
IVA incluido
Disponible

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In questo lavoro abbiamo studiato la stabilità dinamica, le proprietà strutturali, elettroniche e termoelettriche delle leghe di tipo HfxSi1-xO2, utilizzando il metodo delle onde piane linearizzate aumentate con potenziale totale (FP-LAPW) nell’ambito della teoria della funzionale della densità (DFT) implementata nel codice Wien2k. Il potenziale di scambio e di correlazione è stato trattato con diverse approssimazioni come GGA. I risultati elettronici ottenuti hanno mostrato che HfSi3O8 possiede un carattere semiconduttore con un gap diretto pari a 3,909 eV, utilizzando l’approssimazione GGA. Per i composti HfSiO4 e Hf3SiO8, i risultati dello studio della struttura a bande mostrano che entrambi i composti sono semiconduttori a gap indiretto con valori di previsione pari a 7,2 eV e 5,2 eV rispettivamente per HfSiO4 e Hf3SiO8. Le proprietà termoelettriche e la stabilità dinamica ottenute indicano che questi composti sono molto rigidi, indeformabili e altamente ordinati.

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