Search Results - "Petrilli, H M"

Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study by Sousa, O M, Assali, L V C, Lalic, M V, Araujo, C M, Eriksson, O, Petrilli, H M, Klautau, A B

“…In the field of sustainable energy storage systems, zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the widely…”
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Pressure-Induced Phase Transformations of Quasi-2D Sr3Hf2O7 by Barbosa, M. C. B., da Silva, E. Lora, Lekshmi, P. Neenu, Marcondes, M. L., Assali, L. V. C., Petrilli, H. M., Lopes, A. M. L., Araújo, J. P.

“…We present an abinitio study of the quasi-2D layered perovskite Sr3Hf2O7 compound, performed within the framework of the density functional theory and lattice…”
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Structural characterization of the Zr4 Al3 and Hf4 Al3 compounds by means of hyperfine interaction studies by Wodniecki, P, Kulińska, A, Wodniecka, B, Cottenier, S, Petrilli, H. M, Uhrmacher, M, Lieb, K. P

“…Electric-field gradients have been measured in the isostructural intermetallic compounds Zr4Al3 and Hf4Al3, using radioactive 181Hf/181Ta hyperfine probes. In…”
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Site localization of Cd impurities in sapphire by Darriba, G. N., Rentería, M., Petrilli, H. M., Assali, L. V. C.

“…By combining first-principles electronic structure calculations and existing time-differential gamma - gamma perturbed-angular-correlation experiments we…”
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Charging behavior of ZnMn 2 O 4 and LiMn 2 O 4 in a zinc- and lithium-ion battery: an ab initio study by Sousa, O M, Assali, L V C, Lalic, M V, Araujo, C M, Eriksson, O, Petrilli, H M, Klautau, A B

“…Abstract In the field of sustainable energy storage systems, zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the…”
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Electric field gradients at Ta in Zr and Hf inter-metallic compounds by Terrazos, L.A, Petrilli, H.M, Marszalek, M, Saitovitch, H, Silva, P.R.J, Blaha, P, Schwarz, K

“…Here we calculate the electric field gradient (EFG) at the nucleus of the substitutional Ta impurity site in Zr 2T and Hf 2T (T=Cu, Ag, Au, and Pd) C11 b…”
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First-principles studies of complex magnetism in Mn nanostructures on the Fe(001) surface by Igarashi, R. N., Klautau, A. B., Muniz, R. B., Sanyal, B., Petrilli, H. M.

“…The magnetic properties of Mn nanostructures on the Fe(001) surface have been studied using the noncollinear first-principles real space-linear muffin-tin…”
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Dimensionality effects on magnetic properties of FexCo1-x nanoclusters on Pt(111) by Miranda, I.P., Igarashi, R.N., Klautau, A.B., Petrilli, H.M.

“…•FexCo1−x nanostructures on Pt(111) are investigated by ab initio DFT calculations.•Dimensionality and stoichiometry trends on the magnetic properties are here…”
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Band filling effects on the emergence of magnetic skyrmions: Pd/Fe and Pd/Co bilayers on Ir(111) by Miranda, I. P, Klautau, A. B, Bergman, A, Petrilli, H. M

“…Structurally similar transition metal systems can have widely differing magnetic properties. A prime example of this is found for bilayers on Ir(111), where…”
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First-principles calculations for interstitial Fe impurities in hcp Sc, Y, Ti, and Zr by FROTA-PESSOA, S, DE MELLO, L. A, PETRILLI, H. M, KLAUTAU, A. B

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Mechanisms behind large Gilbert damping anisotropies by Miranda, I. P, Klautau, A. B, Bergman, A, Thonig, D, Petrilli, H. M, Eriksson, O

“…Phys. Rev. B 103, 220405 (2021) A method with which to calculate the Gilbert damping parameter from a real-space electronic structure method is reported here…”
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Ab initio investigation of ZnV 2 O 4 , ZnV 2 S 4 , and ZnV 2 Se 4 as cathode materials for aqueous zinc-ion batteries by Sousa, O. M., Sorgenfrei, Felix, Carvalho, F. O., Assali, L. V. C., Lalic, M. V., Thunström, Patrik, Araujo, C. Moyses, Eriksson, Olle, Petrilli, H. M., Klautau, A. B.

“…Zinc-ion batteries (ZIBs) employing aqueous electrolytes have emerged as one of the most promising alternatives to lithium-ion batteries (LIBs). Nonetheless,…”
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Pressure-Induced Phase Transformations of Quasi-2D Sr 3 Hf 2 O 7 by Barbosa, M. C. B., da Silva, E. Lora, Lekshmi, P. Neenu, Marcondes, M. L., Assali, L. V. C., Petrilli, H. M., Lopes, A. M. L., Araújo, J. P.

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Ab initio investigation of ZnV2O4, ZnV2S4, and ZnV2Se4 as cathode materials for aqueous zinc-ion batteries by Sousa, O.M., Sorgenfrei, F., Carvalho, F.O., Assali, L.V.C., Lalic, M.V., Thunström, P., Araujo, C․Moyses, Eriksson, O., Petrilli, H.M., Klautau, A.B.

“…Zinc-ion batteries (ZIBs) employing aqueous electrolytes have emerged as one of the most promising alternatives to lithium-ion batteries (LIBs). Nonetheless,…”
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Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn 2 O 4: An ab-initio study by Sousa, O. M., Sorgenfrei, F., Assali, L. V. C., Lalic, M. V., Klautau, A. B., Thunström, P., Araujo, Moyses, Eriksson, O., Petrilli, H. M.

“…LiMn 2 O 4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental…”
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Ab-initio calculations of the formation energies of BCC-based superlattices in the FeAl system by Gonzales-Ormeño, Pablo G., Petrilli, Helena M., Schön, Cláudio G.

“…First-principles calculations of the total energies of A2 iron and aluminum, B2 (FeAl), B32 (FeAl) and D0 3 (Fe 3Al and FeAl 3) compounds were performed in the…”
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Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4: An ab-initio study by Sousa, O.M., Sorgenfrei, F., Assali, L.V.C., Lalic, M.V., Klautau, A.B., Thunström, P., Araujo, C.M., Eriksson, O., Petrilli, H.M.

“…LiMn2O4 is a battery cathode material with desirable properties such as low cost, low toxicity, high natural abundance of Mn, and environmental compatibility…”
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Theoretical investigation of substitutional Fe impurities in Gd by Petrilli, H.M., Frota-Pessôa, S.

“…We applied the real space muffin-tin-orbital (RS-LMTO-ASA) scheme to study the electronic structure around substitutional Fe impurities in an h.c.p. Gd host…”
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Magnetic properties of Fe(x)Co(1-x) nanochains on Pt(1 1 1) surfaces by Igarashi, R N, Bezerra Neto, M M, Eleno, L T F, Bergman, A, Klautau, A B, Eriksson, O, Petrilli, H M

“…The magnetic properties of FexCo1-x nanochains on Pt(1 1 1) were studied using the first-principles real-space linear muffin-tin orbital-atomic sphere…”
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First application of the real space linear muffin-tin orbital atomic sphere approximation method for calculating Fermi contact hyperfine fields by Petrilli, H. M., Frota-Pess a, Sonia

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