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- University of ViennaAT22 papers
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5 papers · 1 filter
Constrained Random Phase Approximation: the spectral method
Merzuk Kaltak, Alexander Hampel, Martin Schlipf +3
We present a constrained Random Phase Approximation (cRPA) method, termed spectral cRPA (s-cRPA), and compare it to established cRPA approaches for Scandium and Copper by varying t…
Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
Ruiqi Zhang, Yanyong Wang, Manuel Engel +12
Intriguing analogies between the nickelates and the cuprates provide a promising avenue for unraveling the microscopic mechanisms underlying high- superconductivity. While ele…
Comparative analysis of methods for calculating Hubbard parameters using cRPA
Indukuru Ramesh Reddy, M. Kaltak, Bongjae Kim
In this study, we present a systematic comparison of various approaches within the constrained random-phase approximation (cRPA) for calculating the Coulomb interaction parameter $…
Accurate Electron-phonon Interactions from Advanced Density Functional Theory
Yanyong Wang, Manuel Engel, Christopher Lane +9
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functiona…
Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
Marie-Therese Huebsch, Yuske Nomura, Shiro Sakai +1
The magnetic ground states of RuO and RuO with Pr, Gd, Ho, and Er, as well as Ca, Cd are predicted devising a combination of the cluster-multipo…