225 citations · 891 across the 26 of their papers we have counts for
27 papers
Magnetoelastic coupling descriptor for high-throughput ab initio search of magnetocaloric materials
Debajit Chakraborty, Kirill D. Belashchenko, Aleksander L. Wysocki
We use Landau theory of phase transitions to design a magnetoelastic coupling descriptor that can identify magnetic materials on the brink of a first-order transition, where a stro…
Electric Polarization-Driven Modulation of Fe Adatoms on Ferroelectric -InSe
Monirul Shaikh, Aleksander L. Wysocki
The interplay among structural, electronic, and magnetic properties of Fe adatoms on the surface of two-dimensional ferroelectric α-InSe is investigated using first-princip…
Low-Energy Magnetic States of Tb Adatom on Graphene
Monirul Shaikh, Alison Klein, Aleksander L. Wysocki
Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurati…
Relativistic Douglas-Kroll-Hess Calculations of Hyperfine Interactions within First Principles Multireference Methods
Aleksander L. Wysocki, Kyungwha Park
Relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas-Kroll-Hess (DKH) theory up to the second order is implemented within the ab initio multireference metho…
Computational Insights into Electronic Excitations, Spin-Orbit Coupling Effects, and Spin Decoherence in Cr(IV)-based Molecular Qubits
Karolina Janicka, Aleksander L. Wysocki, Kyungwha Park
The great success of point defects and dopants in semiconductors for quantum information processing has invigorated a search for molecules with analogous properties. Flexibility an…
A multiconfigurational study of the negatively charged nitrogen-vacancy center in diamond
Churna Bhandari, Aleksander L. Wysocki, Sophia E. Economou +2
Deep defects in wide band gap semiconductors have emerged as leading qubit candidates for realizing quantum sensing and information applications. Due to the spatial localization of…