333 citations · 682 across the 9 of their papers we have counts for
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Band structure derived properties of HfO2 from first principles calculations
Joelson Cott Garcia, A. T. Lino, L. M. R. Scolfaro +4
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave meth…
Effective masses and complex dielectric function of cubic HfO2
Joelson Cott Garcia, L. M. R. Scolfaro, J. R. Leite +4
The electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-…
Structural, electronic, and optical properties of ZrO2 from ab initio calculations
Joelson Cott Garcia, L. M. R. Scolfaro, A. T. Lino +6
Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from it ab initio full-relativistic calculations, ar…
Functionalized adamantane: fundamental building blocks for nanostructure self-assembly
Joelson Cott Garcia, João F. Justo, Wanda V. M. Machado +1
We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boro…
Group-IV graphene- and graphane-like nanosheets
Joelson Cott Garcia, Denille B. de Lima, Lucy V. C. Assali +1
We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configuratio…
Crystal engineering using functionalized adamantane
Joelson Cott Garcia, L. V. C. Assali, W. V. M. Machado +1
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several mole…