A. L. Rosa

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We have developed a complete set of self-consistent charge density-functional tight-binding parameters for ZnX (X = Zn, O, S, Se, Te, Cd, H, C, and N). The transferability of the derived parameters has been tested against Pseudo Potential-Perdew, Burke and Ernzerhof (PP-PBE) calculations and experimental values (whenever available) for corresponding bulk(More)
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