Rd
RA de Groot
16 records found
1
The latent heat of a magnetoelastic phase transition is used as a measure of the magnetocaloric effect since it is directly proportional to the entropy change. Taking MnFeSi0.33P0.66 as a model magnetocaloric material, density functional theory calculations in addition to the pho
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We present a theoretical study of hydrogenated amorphous silicon (a-Si:H) with a device quality hydrogen concentration of 11 at%. We used a first principle, parameters-free method. The interaction between the atoms was treated quantum mechanically within the density functional th
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We present a theoretical study of hydrogenated amorphous silicon nitride (a-SiNx:H), with equal concentrations of Si and N atoms (x=1), for two considerably different densities (2.0 and 3.0¿g/cm3). Densities and hydrogen concentration were chosen according to experimental data. U
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We present a theoretical study of hydrogenated amorphous silicon (a-Si:H) with a device quality hydrogen concentration of 11 at%. We used a first principle, parameters-free method. The interaction between the atoms was treated quantum mechanically within the density functional th
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Atomistic models of amorphous solids enable us to study properties that are difficult to address with experimental methods. We present a study of two amorphous semiconductors with a great technological importance, namely a- Si:H and a-SiN:H. We use first-principles density functi
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Abstract: We use a molecular-dynamics simulation within density-functional theory to prepare realistic structures of hydrogenated amorphous silicon. The procedure consists of heating a crystalline structure of Si64H8 to 2370 K, creating a liquid and subsequently cooling it down t
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