and similar metal organic frameworks*

Vanadium tetracyanoethylene, V(TCNE), is a room temperature ferrimagnetic semiconductor with a Tc ~ 600 K, which has very low loss ferromagnetic resonance and spin-wave propagation. [1,2,3] Recently, VTCNE has also been found to exhibit permanent porosity, with the possibility to accept dopant molecules, unveiling more ways VTCNE could be used in new magnetic devices. [4] Here, we explore the electronic structure, optical properties, magnetic dynamics, magnetic anisotropy, and magnetoelastic properties using a plane-wave DFT code VASP and XC functional Heyd-Scuseria-Ernzerhof(HSE06). [5,6,7,8] We also explore the vast possibilities of doped VTCNE and similar materials like vanadium tetracyanobenzene (VTCNB). We also present our analysis of VTCNE's structural properties using molecular dynamics calculations, which reveals mechanisms behind VTCNE's aging and explains some discrepancies we observed between experiments and our DFT model.