First-principles study of the cubic perovskites BiMO3 (M=Al, Ga, In, and Sc)

First Principle Study of MC (M= Al, Ga, and In) at Equilibrium and under Negative Stress

The electronic and magnetic properties of the hypothetical compounds of MC (M=Al, Ga and In) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. In order to find the most stable phase of MC (M=Al, Ga and In), we study them in zinc-blende (ZB), rocksalt (RS), wurtzite and NiAs crystal structures. W...

Sr2GaScO5, Sr10Ga6Sc4O25, and SrGa0.75Sc0.25O2.5: a play in the octahedra to tetrahedra ratio in oxygen-deficient perovskites.

Three different perovskite-related phases were isolated in the SrGa(1-x)Sc(x)O(2.5) system: Sr(2)GaScO(5), Sr(10)Ga(6)Sc(4)O(25), and SrGa(0.75)Sc(0.25)O(2.5). Sr(2)GaScO(5) (x = 0.5) crystallizes in a brownmillerite-type structure [space group (S.G.) Icmm, a = 5.91048(5) Å, b = 15.1594(1) Å, and c = 5.70926(4) Å] with complete ordering of Sc(3+) and Ga(3+) over octahedral and tetrahedral posit...

Study of elastic and piezoelectric properties of two-dimensional hexagonal III-V binary compounds: First-principles calculations

In this work, using plane wave method in the framework of density-functional theory, we calculated clamped-ion and relaxed-ion elasticity, stress and strain piezoelectric independent coefficients for seven stable combinations of honeycomb monolayers XY (X:B,Al,Ga,In ; Y:N,P,As,Sb). The coefficients calculations by two methods of density functional perturbation theory (DFPT) and finite differenc...

Elastic properties and electrostructural correlations in ternary scandium-based cubic inverse perovskites: A first-principles study

Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles