7 papers
Magnetic exchange interactions in the molecular orbital spin system NaV2O5 from a distributed moment point of view
Claudio Garcia, Ilteris K. Turan, Swagata Acharya +3
The magnetism in NaV2O5 results from doping of the narrow split-off conduction band of V2O5, which becomes half-filled and leads to a Mott-insulating splitting of spin resolved ban…
Electronic and optical properties of arsenic monolayers: from planar honeycomb to the puckered phase
Niloufar Dadkhah, Walter R. L. Lambrecht
Group-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arseni…
First-principles study of infrared, Raman, piezoelectric and elastic properties of Mg-IV-N\textsubscript{2} (IV = Ge, Si, Sn)
Sarker Md. Sadman, Walter R. L. Lambrecht
Mg-IV-N\textsubscript{2} compounds with IV=Si, Ge, Sn are ultra-wide band gap semiconductors with various potential electronic and optoelectronic applications. They share the \text…
Electronic band structure and exciton properties of CaSnN
Ilteris K. Turan, Sarker Md. Sadman, Walter R. L. Lambrecht
The electronic band structure of CaSnN in the wurtzite-based structure is calculated using the Quasiparticle Self-consistent (QS)GW method, including ladder di…
Electronic structure and exchange interactions in altermagnetic MnGeP in the quasiparticle-self-consistent approach
Ilteris K. Turan, Walter R L. Lambrecht, Jerome Jackson
The QS method is used to study the electronic band structure, optical dielectric function, and exchange interactions in chalcopyrite, , structure MnGeP. The mat…
Phonon, Infrared and Raman Spectra of LiGa5O8 from Density Functional Perturbation Theory
Sarker Md. Sadman, Walter R. L. Lambrecht
LiGaO with a cubic spinel type structure was recently reported to be a ultra-wide-band-gap semiconductor with unintentional p-type conduction. While the origin of p-type do…