70 citations · 92 across the 3 of their papers we have counts for
6 papers
The role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3
Fedwa El-Mellouhi, Edward N. Brothers, Melissa J. Lucero +1
The properties of many intrinsic defects in the wide band gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pr…
Neutral defects in SrTiO3 studied with screened hybrid density functional theory
Fedwa El-Mellouhi, Edward N Brothers, Melissa J Lucero +1
The properties of neutral defects in SrTiO3 are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field…
Structural Phase Transitions of the Metal Oxide Perovskites SrTiO3, LaAlO3 and LaTiO3 Studied with a Screened Hybrid Functional
Fedwa El-Mellouhi, Edward N. Brothers, Melissa J. Lucero +2
We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO, LaAlO and LaTiO using the screened hybrid density functiona…
Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional
Melissa J. Lucero, Thomas M. Henderson, Gustavo E. Scuseria
We show that the middle-range exchange-correlation hybrid of Henderson, Izmaylov, Scuseria and Savin (HISS) performs extremely well for elemental and binary semiconductors with nar…
Accurate Modeling of the Cubic and Antiferrodistortive Phases of SrTiO3 with Screened Hybrid Density Functional Theory
Fadwa El-Mellouhi, Edward N. Brothers, Melissa J. Lucero +1
We have calculated the properties of SrTiO3 (STO) using a wide array of density functionals ranging from standard semi-local functionals to modern range-separated hybrids, combined…
Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory
Melissa J. Lucero, Anders M. N. Niklasson, Sergei Tretiak +1
A non-linear conjugate gradient optimization scheme is used to obtain excitation energies within the Random Phase Approximation (RPA). The solutions to the RPA eigenvalue equation…