7 papers
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…
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…
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…
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…