15 citations · 33 across the 9 of their papers we have counts for
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…
Correlation Effects on Magnetic Structure and Lattice Dynamics of LaMnO: A First-Principles Study
Haeyoon Jung, Indukuru Ramesh Reddy, Bongjae Kim +2
LaMnO, a quadruple perovskite oxide (AA'BO-type), has attracted attention for its notable bifunctional activity in oxygen evolution and reduction reaction…
Role of On-site and Inter-site Coulomb Interactions in KVSb: A first-principles DFT++ study
Indukuru Ramesh Reddy, Sayandeep Ghosh, Bongjae Kim +1
Nonlocal Coulomb interactions play a crucial role in stabilizing distinct electronic phases in kagome materials. In this work, we systematically investigate the effects of on-site…
Graphene Straintronics by Molecular Trapping
Pawan Kumar Srivastava, Vedanki Khandelwal, Ramesh Reddy +2
Here, we report on controlling strain in graphene by trapping molecules at the graphene-substrate interface, leveraging molecular dipole moments. Spectroscopic and transport measur…
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 $…