187 citations · 751 across the 8 of their papers we have counts for
8 papers
Reproducibility in Calculations for Solids
Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano +13
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids.…
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
Danny Broberg, Bharat Medasani, Nils Zimmermann +4
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion an…
First-principles study of luminescence in Eu-doped inorganic scintillators
A. Chaudhry, R. Boutchko, S. Chourou +3
Luminescence in Eu activated materials corresponds to a transition from an excited state where the lowest Eu 5 level is filled with one electron (often called the (Eu$^{2…
First-principles studies of Ce-doped RE2M2O7 (RE=Y,La;M=Ti,Zr,Hf): A class of non-scintillators
A. Chaudhry, A. Canning, R. Boutchko +3
Lanthanum and yttrium compounds with composition RE2M2O7 (RE=Y, La; M = Ti, Zr, Hf) have high density and high Z and can be doped with Ce onto the La and Y sites. This makes these…
First-Principles Studies of Luminescence in Ce doped Inorganic Scintillators
A. Canning, A. Chaudhry, R. Boutchko +1
Luminescence in Ce doped materials corresponds to a transition from an excited state where the lowest Ce 5d level is filled to the ground state where a single 4f level is filled. W…
Prediction of a Strain Induced Conduction Band Minimum in Embedded Quantum Dots
A. J. Williamson, Alex Zunger, A. Canning
Free standing InP quantum dots have previously been theoretically and experimentally shown to have a direct band gap across a large range of experimentally accessible sizes. We dem…
Extended Si defects
Jeongnim Kim, John W. Wilkins, Furrukh S. Khan +1
We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upo…
Carbon superatom thin films
A. Canning, G. Galli, J. Kim
Assembling clusters on surfaces has emerged as a novel way to grow thin films with targeted properties. In particular, it has been proposed from experimental findings that fulleren…