Abstract Using DFT with PBE-GGA as the exchange correlation functional, the structural,
electronic, optical, and elastic aspects of hexagonal lanthanum oxide (La 2 O 3) were …

Periodic density functional theory calculations were performed to study the surface
structures and stabilities of the La2O3 catalyst in CO2 and O2 environments, relevant to the …

La 2 O 3 films were grown on Si substrates by atomic layer deposition technique with
different thickness. Crystallization characteristics of the La 2 O 3 films were analyzed by …

Density functional theory (DFT) calculations were performed to analyze the structural
properties of rare-earth lanthanide sesquioxides (Ln 2 O 3) with the hexagonal A and the …

The study presents a comprehensive computational investigation of europium (Eu)-doped
lanthanum oxide (La 2 O 3), focusing on the intricate modifications of electronic, optical, and …

The surface relaxations, surface stability, electronic structures, and equilibrium morphology
of D5 2-La 2 O 3 were analyzed by means of first-principles calculations. The stoichiometric …

Vanadium dioxide (VO 2) is an attractive transition metal oxide owing to its intriguing metal
to insulator phase transition and has great potential for applications in smart windows. In this …

The poor room-temperature toughness of MoSi 2 hinders its application as a structural
material. A thorough analysis was conducted using arc cladding experiments and first …

In this work we present an experimental and theoretical study from first-principles of the
structural, electronic, and hyperfine properties of Ta-doped In2O3 semiconductor. The ab …

We present a detailed first-principles study of three rare-earth lanthanide sesquioxides (Ln 2
O 3, Ln= Sm, Eu, and Gd) in the hexagonal A, the monoclinic B, and the cubic C phases. The …