DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs)

Yahaya Saadu Itas, Abdussalam Balarabe Suleiman, Chifu E. Ndikilar, Abdullahi Lawal, Razif Razali, Ismail Ibrahim Idowu and Mayeen Uddin Khandaker

Physica E: Low-dimensional Systems and Nanostructures, 2023, 149, 115657
DOI: 10.1016/j.physe.2023.115657

DFT studies on structural stability, vibrational and linear and nonlinear optical properties of low-dimensional zinc sulfide: from the 3D bulk to the 2D monolayer and the 1D zigzag single-walled nanotubes

Rimel Masri, Tarek Larbi, Kamel Nehdi, Klaus Doll and Mosbah Amlouk

Phys. Scr., 2023, 98, 125919
DOI: 10.1088/1402-4896/ad075a

Structural stability and vibrational analysis of beryllium sulfide BeS from the bulk to the (n,0) nanotubes. An ab initio description

T. Larbi, Khaled E. El-Kelany, K. Doll and M. Amlouk

Vibrational Spectroscopy, 2018, 97, 24
DOI: 10.1016/j.vibspec.2018.05.005

Ab initio study of structural and electronic properties of lithium fluoride nanotubes

Ricardo R. Oliveira, Felipe Fantuzzi and Marco Antonio Chaer Nascimento

Journal of Applied Physics, 2021, 129
DOI: 10.1063/5.0047243

First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes

F. Sánchez-Ochoa, Gregorio H. Cocoletzi, Gabriel I. Canto and Noboru Takeuchi

Journal of Applied Physics, 2014, 115
DOI: 10.1063/1.4881455

Electronic and vibrational second hyperpolarizabilities of (MgO)n clusters

Luan Feitoza, Marcos A. Castro, Salviano A. Leão and Tertius L. Fonseca

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4979910

Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals

Alexander A. Rusakov, Michael J. Frisch and Gustavo E. Scuseria

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4821352

Structures and bonding characters of (MgO)3n (n = 2–8) clusters

Y Zhang, H S Chen, Y H Yin and Y Song

J. Phys. B: At. Mol. Opt. Phys., 2014, 47, 025102
DOI: 10.1088/0953-4075/47/2/025102

Convergence of alkaline earth and transition metal oxide nanotube properties toward the 2D slab limit, computational investigation for energy conversion implications

Neveen I. Atallah, Mohamed L. AbouYoussef, Maged El-Kemary and Khaled E. El-Kelany

Materials Today Communications, 2024, 38, 107830
DOI: 10.1016/j.mtcomm.2023.107830

Effects of SiO2 and CO2 Absorptions on the Structural, Electronic and Optical Properties of (6, 6) Magnesium Oxide Nanotube (MgONT) for Optoelectronics Applications

Yahaya Saadu Itas, Abdussalam Balarabe Suleiman, Chifu E. Ndikilar, Abdullahi Lawal, Razif Razali and Mayeen Uddin Khandaker

Silicon, 2023, 15, 5341
DOI: 10.1007/s12633-023-02442-2

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio M. Zicovich‐Wilson, Bartolomeo Civalleri, Silvia Casassa, Lorenzo Maschio, Matteo Ferrabone, Marco De La Pierre, Philippe D'Arco, Yves Noël, Mauro Causà, Michel Rérat and Bernard Kirtman

Int J of Quantum Chemistry, 2014, 114, 1287
DOI: 10.1002/qua.24658