688 citations · 7.1k across the 80 of their papers we have counts for
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Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
Menno Bokdam, Tobias Sander, Alessandro Stroppa +4
The development of high efficiency perovskite solar cells has sparked a multitude of measurements on the optical properties of these materials. For the most studied methylammonium(…
Correlation energy for the homogeneous electron gas: exact Bethe-Salpeter solution and new approximate evaluation
Emanuele Maggio, Georg Kresse
The correlation energy of the homogeneous electron gas is evaluated by solving the Bethe-Salpeter equation (BSE) beyond the Tamm-Dancoff approximation for the electronic polarisati…
Singles correlation energy contributions in solids
Jiří Klimeš, Merzuk Kaltak, Emanuele Maggio +1
The random phase approximation to the correlation energy often yields highly accurate results for condensed matter systems. However, ways how to improve its accuracy are being soug…
Screened moments and absence of ferromagnetism in FeAl
Anna Galler, Ciro Taranto, Markus Wallerberger +5
While the stoichiometric intermetallic compound FeAl is found to be paramagnetic in experiment, standard band-theory approaches predict the material to be ferromagnetic. We show th…
Hidden scale invariance of metals
Felix Hummel, Georg Kresse, Jeppe C. Dyre +1
Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between vir…
Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
Peitao Liu, Sergii Khmelevskyi, Bongjae Kim +6
We put forward a scheme to study the anisotropic magnetic couplings in Sr2IrO4 by mapping fully relativistic constrained noncollinear density functional theory including an on-site…
Prediction of new thermodynamically stable aluminum oxides
Yue Liu, Artem R. Oganov, Shengnan Wang +3
Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3)…
The formation of the positive, fixed charge at c-Si(111)/a-SiN:H interfaces
L. E. Hintzsche, C. M. Fang, M. Marsman +3
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling suc…