First-principles reinvestigation of bulk WO3
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چکیده
منابع مشابه
First principles study of lithium insertion in bulk silicon.
Si is an important anode material for the next generation of Li ion batteries. Here the energetics and dynamics of Li atoms in bulk Si have been studied at different Li concentrations on the basis of first principles calculations. It is found that Li prefers to occupy an interstitial site as a shallow donor rather than a substitutional site. The most stable position is the tetrahedral (T(d)) si...
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X. Zubizarreta,1,2 V. M. Silkin,1,2,3 and E. V. Chulkov1,2,4 1Donostia International Physics Center, Paseo de Manuel Lardizabal 4, 20018 San Sebastián/Donostia, Basque Country, Spain 2Departamento de Fı́sica de Materiales, Facultad de Ciencias Quı́micas, Universidad del Paı́s Vasco/Euskal Herriko Unibertsitatea, Apdo. 1072, 20080 San Sebastián/Donostia, Basque Country, Spain 3IKERBASQUE, Basque Fo...
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Titanium alloys are favorable implant materials for medical applications, due to their desirable mechanical properties and biochemical compatibility. However, current bio-titanium alloys were formulated principally by trial and error, which by no means represents the optimum. Here a theoretical investigation of the influence of alloying elements and interstitial elements on the bulk modulus and...
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We calculate the shift current response, which has been identified as the dominant mechanism for the bulk photovoltaic effect, for the polar compounds LiAsS2, LiAsSe2, and NaAsSe2. We find that the magnitudes of the photovoltaic responses in the visible range for these compounds exceed the maximum response obtained for BiFeO3 by 10-20 times. We correlate the high shift current response with the...
متن کاملFirst-Principles Calculation of the Bulk Photovoltaic Effect in CH3NH3PbI3 and CH3NH3PbI(3-x)Cl(x).
Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant mechanism of the bulk photovoltaic (PV) effect for ferroelectric photovoltaics, in CH₃NH₃PbI₃ and CH₃NH₃PbI(3-x)Cl(x) from first-principles. We find that these materials give approximately three times larger shift curr...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2016
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.94.245124