Search Results - "Errico, Leonardo A."

Ab initio FP-LAPW study of the semiconductors SnO and SnO2 by ERRICO, Leonardo A

“…Structural and electronic properties of tin oxides, SnO and SnO2, were studied using the full-potential linearized-augmented-plane-waves method within the…”
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Experimental and First-Principles Theoretical Study of Structural and Electronic Properties in Tantalum-Doped In2O3 Semiconductor: Finding a Definitive Hyperfine Interaction Assignment by Richard, Diego, Darriba, Germán N, Muñoz, Emiliano L, Errico, Leonardo A, Eversheim, Paul D, Rentería, Mario

“…In this work we present an experimental and theoretical study from first-principles of the structural, electronic, and hyperfine properties of Ta-doped In2O3…”
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Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n‑type SnO2:Ta Semiconductor by Darriba, Germán N, Muñoz, Emiliano L, Errico, Leonardo A, Rentería, Mario

“…A detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is…”
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The role of vacancies, impurities and crystal structure in the magnetic properties of TiO2 by WEISSMANN, Mariana, ERRICO, Leonardo A

“…We present an ab initio study of pure and doped TiO2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by…”
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Electric-field gradients at Ta impurities in Sc2O3 semiconductor by Richard, Diego, Muñoz, Emiliano L., Errico, Leonardo A., Rentería, Mario

“…In this work we present an ab initio study of Ta-doped Sc2O3 semiconductor. Calculations were performed at dilute Ta impurities located at both cationic sites…”
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Ordering phase relationships in ternary iron aluminides by Eleno, Luiz T.F., Errico, Leonardo A., Gonzales-Ormeño, Pablo G., Petrilli, Helena M., Schön, Cláudio G.

“…One of the key issues in the development of iron aluminides is the thermodynamic modeling of alloying effects on the long-range and short-range order states of…”
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Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters by do Nascimento, Rafael R., Lima, Filipe C. D. A., Gonçalves, Marcos B., Errico, Leonardo A., Rentería, Mario, Petrilli, Helena M.

“…Structural and electronic properties of [C 12 H 24 S 6 X], [C 13 H 26 S 6 OX], and [C 14 H 28 S 6 OX] (X: Ag + , Cd 2+ ) crown thioether complexes were…”
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Augmented wave ab initio EFG calculations: some methodological warnings by Errico, Leonardo A., Rentería, Mario, Petrilli, Helena M.

“…We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the…”
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Electric-field gradients at 181Ta impurity sites in Ho2O3 and Eu2O3 bixbyites by ERRICO, Leonardo A, RENTERIA, Mario, BIBILONI, Anibal G, FREITAG, Kristian

“…The time-differential gamma-gamma perturbed-angular-correlation (PAC) technique with ion-implanted 181Hf tracers has been applied to study the hyperfine…”
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Experimental and First-Principles Theoretical Study of Structural and Electronic Properties in Tantalum-Doped In 2 O 3 Semiconductor: Finding a Definitive Hyperfine Interaction Assignment by Richard, Diego, Darriba, Germán N., Muñoz, Emiliano L., Errico, Leonardo A., Eversheim, Paul D., Rentería, Mario

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Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO 2 :Ta Semiconductor by Darriba, Germán N., Muñoz, Emiliano L., Errico, Leonardo A., Rentería, Mario

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Magnetism and stability interplay: Correlations in simple BCC-based Fe intermetallic compounds by Schön, Cláudio G., Gil Rebaza, Arles V., Fernández, Victoria I., Eleno, Luiz T.F., Gonzales-Ormeño, Pablo G., Errico, Leonardo A., Petrilli, Helena M.

“…In this work, we present an ab initio study of a large set of simple, highly symmetrical ordered Fe-compounds (superlattices of the body-centered cubic…”
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Cd in SnO: Probing structural effects on the electronic structure of doped oxide semiconductors through the electric field gradient at the Cd nucleus by Errico, Leonardo A., Rentería, Mario, Petrilli, Helena M.

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Ab initio FP-LAPW study of the semiconductors SnO and SnO 2 by Errico, Leonardo A.

“…Structural and electronic properties of tin oxides, SnO and SnO 2, were studied using the full-potential linearized-augmented-plane-waves method within the…”
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The role of vacancies, impurities and crystal structure in the magnetic properties of TiO 2 by Weissmann, Mariana, Errico, Leonardo A.

“…We present an ab initio study of pure and doped TiO 2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by…”
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Ab initio determination of the nuclear quadrupole moments of In 114 , In 115 , and In 117 by Errico, Leonardo A., Rentería, Mario

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Electric-field gradients at 181Ta impurity sites in Ho 2O 3 and Eu 2O 3 bixbyites by Errico, Leonardo A., Rentería, Mario, Bibiloni, Anibal G., Freitag, Kristian

“…The time-differential γ– γ perturbed-angular-correlation (PAC) technique with ion-implanted 181Hf tracers has been applied to study the hyperfine interactions…”
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Ab initio determination of the nuclear quadrupole moments of {sup 114}In, {sup 115}In, and {sup 117}In by Errico, Leonardo A., Renteria, Mario

“…We present here ab initio determinations of the nuclear-quadrupole moment Q of hyperfine-probe-nuclear states of three different In isotopes: the 5{sup +} 192…”
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Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe2O4 surface terminations by Rodríguez, Karen L. Salcedo, Quintero, Jhon J. Melo, Medina, Hugo H, Rebaza, Arles V. Gil, Torres, Claudia E. Rodríguez, Errico, Leonardo A, Faccio, R, Adeagbo, W. A, Hergert, W

“…We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe2O4…”
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The role of vacancies, impurities and crystal structure in the magnetic properties of TiO2 by Weissmann, Mariana, Errico, Leonardo A

“…We present an ab initio study of pure and doped TiO2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by…”
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