5 papers
First-principles finite-size correction schemes for point defects of CuN
Abdul M. Reyes, Sebastian E. Reyes-Lillo, Eduardo Menéndez-Proupin
Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-p…
Confinement-Driven Exciton Behavior in 2D Halide Perovskites from Dielectric-Dependent Hybrid Methods
Rafael B. Araujo, Mustafa Mahmoud Aboulsaad, Sebastian E. Reyes-Lillo +1
Understanding how dielectric anisotropy governs excitonic behavior in two-dimensional (2D) halide perovskites is critical for predicting and engineering their optoelectronic proper…
High-throughput screening of charge-order-induced ferroelectrics
Jose Cuevas-Medina, Yubo Qi, Natasa Stojic +1
Charge-order-induced ferroelectrics display important technological applications in spintronics devices due to the possibility of magnetoelectric coupling and fast electronic switc…
G-type Antiferromagnetic BiFeO is a Multiferroic -wave Altermagnet
Andrea Urru, Daniel Seleznev, Yujia Teng +3
G-type antiferromagnetic BiFeO is shown to be an altermagnet. We present the band structure using an unconventional scheme designed to highlight the distinctive spin splitting…
Intrinsic inverse band gap versus polarization relation in ferroelectric materials
Nicolás Forero-Correa, Nicolas Varas-Salinas, Tomás M. Castillo +1
Ferroelectric materials have promising applications in solar-energy conversion and electro-optic devices. The internal gradient fields produced by the macroscopic polarization may…