Computational prediction of the spin-polarized semiconductor equiatomic quaternary Heusler compound MnVZrP as a spin-filter

por Hoat, D. M., Hoang, Duc-Quang, Naseri, Mosayeb, Rivas-Silva, J. F., Kartamyshev, A. I., Cocoletzi, Gregorio H.
Publicado 2020

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study

por García-Toral, Dolores, Báez, Raúl Mendoza, Sánchez S, Jonatan I., Flores-Riveros, Antonio, Cocoletzi, Gregorio H., Rivas-Silva, J. F.
Publicado 2021

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification

por Vu, Tuan V., Nguyen, Duy Khanh, Guerrero-Sanchez, J., Rivas-Silva, J. F., Cocoletzi, Gregorio H., Hoat, D. M.
Publicado 2022

Tuning MoSO monolayer properties for optoelectronic and spintronic applications: effect of external strain, vacancies and doping

por Nguyen, Duy Khanh, Guerrero-Sanchez, J., Van On, Vo, Rivas-Silva, J. F., Ponce-Pérez, R., Cocoletzi, Gregorio H., Hoat, D. M.
Publicado 2021

Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles study

por Hoat, D. M., Van On, Vo, Nguyen, Duy Khanh, Naseri, Mosayeb, Ponce-Pérez, R., Vu, Tuan V., Rivas-Silva, J. F., Hieu, Nguyen N., Cocoletzi, Gregorio H.
Publicado 2020