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Density-functional theory study of Au, Ag and Cu defects in germanium

Publications associées (35)

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Three-dimensional momentum-resolved electronic structure of 1T-TiSe2: A combined soft-x-ray photoemission and density functional theory study

Thorsten Schmitt, Helmuth Berger, Elia Razzoli, Philipp Aebi

1T-TiSe2 is a quasi-two-dimensional transition metal dichalcogenide, which exhibits a charge density wave transition at a critical temperature of similar to 200 K as well as low-temperature superconductivity induced by pressure or intercalation. The electr ...

Amer Physical Soc2015

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Davide Colleoni

Using density functional calculations, we study a set of candidate defects for Fermi-level pinning at GaAs/oxide interfaces. The set of considered defects comprises both bulklike and interfacial defects, including As antisites, Ga and As dangling bonds, th ...

American Physical Society2015

Energetics of native point defects in GaN: A density-functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap in agreement wit ...

Elsevier2015

First-principles determination of defect energy levels through hybrid density functionals and GW

Alfredo Pasquarello, Wei Chen

In this topical review, we discuss recent progress in electronic-structure methods for calculating defect energy levels in semiconductors and insulators. We concentrate mainly on two advanced electronic-structure schemes, namely hybrid density functional t ...

Institute of Physics2015

Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study

Ning Yan

Analysis of infrared spectra of palladium nanoparticles (NPs) immersed in the tri-tert-butyl-R-phosphonium-based ionic liquids (ILs) demonstrates that both cations and anions of the ILs interact with the NPs. According to quantum-chemical simulations of th ...

Royal Soc Chemistry2014

The core structures of < c + a > edge and screw dislocations in Mg are computed using density functional theory (DFT). Both types dissociate into two 1/2 < c + a > partials on the second-order pyramidal planes. These DFT results are then allowed to relax w ...

Elsevier2014

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We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier interpolations to co ...

Amer Chemical Soc2014

Competing charge, spin, and superconducting orders in underdoped YBa2Cu3Oy

Johan Juul Chang

To explore the doping dependence of the recently discovered charge-density-wave (CDW) order in YBa2Cu3Oy, we present a bulk-sensitive high-energy x-ray study for several oxygen concentrations, including strongly underdoped YBa2Cu3O6.44. Combined with previ ...

Amer Physical Soc2014

Arsenic 2p core-level shifts at GaAs/Al2O3 interfaces are determined with respect to bulk GaAs through density functional calculations. Atomistic interface models are constructed in which As atoms are found in various chemical environments. Both Ga-termina ...

American Institute of Physics2013

Electronic structure of Zn, Cu and Ni impurities in germanium

Alexandra Sarabando de Carvalho

We present a density functional modelling study of Zn, Cu and Ni impurities in hydrogen-terminated germanium clusters. Their electronic structure is investigated in detail, especially their Jahn-Teller instabilities and electrical levels. Interstitial and ...

2011