15 citations · 33 across the 9 of their papers we have counts for
9 papers
Physics-informed Machine Learning Prediction of Hubbard Interaction Parameters
Jiyeon Kim, Indukuru Ramesh Reddy, Bongjae Kim +1
Accurate determination of Hubbard interaction parameters is essential for beyond-DFT approaches such as DFT+, DFT+DMFT, and DFT++ in correlated materials. In practice, how…
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 $…
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
Indukuru Ramesh Reddy, Chang-Jong Kang, Sooran Kim +1
Employing the density functional theory incorporating on-site and inter-site Coulomb interactions (DFT+U+V), we have investigated the role of the nonlocal interactions on the elect…
Theoretical Investigations of Electronic Structure, Magnetic and Optical Properties of Transition Metal-dinuclear Molecules
Indukuru Ramesh Reddy, Kartick Tarafder
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently r…
Route to Achieving Giant Magnetoelectric Coupling in BaTiO/SrCoOF Perovskite Heterostructures
Indukuru Ramesh Reddy, Peter M. Oppeneer, Kartick Tarafder
Polarization induced spin switching of atoms in magnetic materials opens for possibilities to design and develop advanced spintronic devices, in particular, storage devices where t…