Maximilian E. Merkel

collaborators

4 papers

cond-mat.str-el2024

Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals

Peter Mlkvik, Maximilian E. Merkel, Nicola A. Spaldin +1

We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO $_{2}$ ) using an unconventional set of bond-centered o…

cond-mat.str-el2023

Probing the Mott-insulating behavior of Ba $_{2}$ MgReO $_{6}$ with DFT+DMFT

Maximilian E. Merkel, Aria Mansouri Tehrani, Claude Ederer

We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the $5 d^{1}$ double perovskite Ba $_{2}$ MgReO $_{6}$ . Combining density-functional…

cond-mat.str-el2023

Spectroscopic signatures and origin of a hidden order in Ba $_{2}$ MgReO $_{6}$

Jian-Rui Soh, Maximilian E. Merkel, Leonid Pourovskii +12

Clarifying the underlying mechanisms that govern ordering transitions in condensed matter systems is crucial for comprehending emergent properties and phenomena. While transitions…

cond-mat.str-el2023

Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO $_{3}$

Maximilian E. Merkel, Claude Ederer

We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO $_{3}$ using the constrained random-phase approximation (cRPA). While in many…

Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals

Probing the Mott-insulating behavior of Ba2​MgReO6​ with DFT+DMFT

Spectroscopic signatures and origin of a hidden order in Ba2​MgReO6​

Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO3​

Probing the Mott-insulating behavior of Ba $_{2}$ MgReO $_{6}$ with DFT+DMFT

Spectroscopic signatures and origin of a hidden order in Ba $_{2}$ MgReO $_{6}$

Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO $_{3}$