56 citations · 104 across the 18 of their papers we have counts for
18 papers
Symmetry-selective nonrelativistic spin splitting in antiferromagnets driven by coherent phonons
Sangeeta Rajpurohit, Mohsen Yarmohammadi, Sheikh Rubaiat Ul Haque +3
Nonrelativistic spin splitting (NRSS) in antiferromagnets (AFMs) enables magnetization-free spin polarization for ultrafast spintronics. Here, we demonstrate that coherent phonons…
Non-magnetic insulating phase induced by Jahn-Teller effect in RNiO
Sangeeta Rajpurohit, Liang Z. Tan, Tadashi Ogitsu +1
We propose a three-dimensional multi-orbital tight-binding model for rare-earth nickelates RNiO that treats charge, spin, orbital, and lattice degrees of freedom on equal footi…
Photoinduced orbital polarization and Jahn-Teller effect in RNiO
Sangeeta Rajpurohit, Sheikh Rubaiat Ul Haque, Aaron M. Lindenberg +2
The orbital degree of freedom in rare-earth nickelates is typically inactive across the temperature-driven metal-insulator transition, where the system develops two inequivalent Ni…
The CP-PAW code package for first-principles calculations from a user's perspective
Peter E. Blöchl, Robert Schade, Lukas Allen-Rump +5
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as sol…
Terahertz field-induced giant symmetry modulations in a van der Waals antiferromagnet
Sheikh Rubaiat Ul Haque, Martin J. Cross, Sangeeta Rajpurohit +19
Strong-field terahertz (THz) excitations enable dynamic control over electronic, lattice and symmetry degrees of freedom in quantum materials. Here, we uncover pronounced terahertz…
Elementary Steps of Energy Conversion in Strongly Correlated Systems: Beyond Single Quasiparticles and Rigid Bands
V. Moshnyaga, Ch. Jooss, P. E. Blöchl +12
Energy conversion in materials can be considered as a sequence of elementary steps initiated by a primary excitation. While these steps are quite well understood in classical semic…
Optical control of spin-splitting in an altermagnet
Sangeeta Rajpurohit, Revsen Karaalp, Yuan Ping +3
Manipulating and controlling the band structure and the spin-splitting in the newly discovered class of magnetic materials known as 'altermagnets' is highly desirable for their app…
Dynamics of ballistic photocurrents driven by Coulomb scattering
Liang Z. Tan, Xavier Andrade, Sangeeta Rajpurohit +2
First principles real-time time dependent density functional theory (rt-TDDFT) calculations reveal the existence of ballistic photocurrents generated by Coulomb scattering, which h…
Characteristic THz-emissions induced by optically excited collective orbital modes
Sangeeta Rajpurohit, Christian Jooss, Simone Techert +3
We study the generation of collective orbital modes, their evolution, and the characteristic nonlinear optical response induced by them in a photoinduced orbital-ordered correlated…
Photo-induced phase-transitions in complex solids
Sangeeta Rajpurohit, Jacopo Simoni, Liang Z. Tan
Photo-induced phase-transitions (PIPTs) driven by highly cooperative interactions are of fundamental interest as they offer a way to tune and control material properties on ultrafa…
Ballistic photocurrent driven by optical phonon modes in a polaronic ferroelectric
Sangeeta Rajpurohit, Tadashi Ogitsu, Liang Z. Tan
We investigate the effect of local electron-phonon coupling on nonlinear optical conductivity in an interacting ferroelectric system. Using real-time simulations, we show an enhanc…
INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
Xavier Andrade, Chaitanya Das Pemmaraju, Alexey Kartsev +6
We present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphical processing units (GPUs). Besides GP…
A non-perturbative study of bulk photovoltaic effect enhanced by an optically induced phase transition
Sangeeta Rajpurohit, C. Das Pemmaraju, Tadashi Ogitsu +1
Solid systems with strong correlations and interactions under light illumination have the potential for exhibiting interesting bulk photovoltaic behavior in the non-perturbative re…
Ultrafast optical melting of trimer superstructure in layered 1T'-TaTe2
Khalid M. Siddiqui, Daniel B. Durham, Frederick Cropp +12
Quasi-two-dimensional transition-metal dichalcogenides are a key platform for exploring emergent nanoscale phenomena arising from complex interactions. Access to the underlying deg…
Ultrafast spin-nematic and ferroelectric phase transitions induced by femto-second light pulses
Sangeeta Rajpurohit, Liang Z. Tan, Christian Jooss +1
Optically-induced phase transitions of the manganite have been simulated using a model Hamiltonian, that captures the dynamics of strongly correlated ch…
Evolution of the magnetic and polaronic order of following an ultrashort light pulse
Sangeeta Rajpurohit, Christian Jooss, Peter E. Blöchl
The dynamics of electrons, spins and phonons induced by optical femtosecond pulses has been simulated for the polaronic crystal . The model used for the…
Electronic structure of PrCaMnO
Mohsen Sotoudeh, Sangeeta Rajpurohit, Peter Blöchl +7
The electronic structure of PrCaMnO has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorp…
Relaxation of photoexcitations in polaron-induced magnetic microstructures
Thomas Köhler, Sangeeta Rajpurohit, Ole Schumann +7
We investigate the evolution of a photoexcitation in correlated materials over a wide range of time scales. The system studied is a one-dimensional model of a manganite with correl…