First and second harmonic generation of the XAl2Se4 (X=Zn,Cd,Hg) defect chalcopyrite compounds

Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy

“…In its tetragonal crystal structure, the elastic constants may be reduced to six independent elastic components, 85 which are summarized in Table 1. The results fulfill the Born stability criteria for tetragonal structures given in eqn (4): 86–88 C 11 > C 12 , 2 C 13 2 < C 33 ( C 11 + C 12 ), C 44 > 0, C 66 > 0…”

“…The results fulfill the Born stability criteria for tetragonal structures given in eqn (4):[86][87][88] …”

“…55 Mechanical properties were calculated using the stress–strain analysis methodology developed in the VaspKit toolkit 56 integrated with the VASP code. To investigate the effect of strains and defect 57 single oxygen vacancy on tetragonal PbTiO 3 , a biaxial compression regime was selected. This regime has been recently reported as one of the most efficient ways to modulate the electronic character of most materials.…”

Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions

“…50 So it is important to analyze this interaction; this could be done by plotting both the local density of states (PDOS) and the band structure calculation. 51 Because of the existence of on-site coulomb interaction in the Ti atoms, the oxygen configuration of the O atoms, and the lack of inversion symmetry in the investigated compound, the effect of spin–orbit coupling (SOC) was also analyzed. However, this effect is found to be very negligible.…”

Optoelectronic and thermoelectric behavior of XIn2Te4 (X = Mg, Zn and Cd) for energy harvesting application; DFT approach

“…Various fundamental concepts and technological objectives have been investigated in different scientific areas [1]. The ternary chalcopyrite's A B X IV semiconducting spinels are attractive due to their optoelectronic, electro-optic, thermoelectric and nonlinear optical applications [4,5]. The spinel structure is composed of tetrahedral (T) and an octahedral (O) sites occupied by the cations surrounded by the X atom with the positional specifications (u, u, u) [6].…”