The structural, electronic, dynamic, and thermo-elastic properties of M2AlB (X = V, Nb, Ta) MAX phase borides were investigated using first principle calculations as implemented in the Vienna Ab-initio Simulation Package (VASP) with the generalized gradient approximation (GGA). The obtained structural properties and formation energies showed the thermodynamic stability...
The 3d orbitals, for example, consist of: dxy, dxz, dyz, dx²−y², dz² For environments with spherical symmetry, these 5 orbitals are degenerate, meaning they have the same energy. Spherical symmetry means every direction looks the same from the point of view of the atom. A single atom floating around in free space meets this...
DFT+U calculation has emerged as a means to improve the electronic properties prediction at a computational cost comparable to that required by a standard DFT calculation. In a DFT+U calculation, Hubbard-type interactions are included in the standard exchange correlation functional of local density approximation (LDA) or generalized-gradient approximation (GGA)...
Magnetic moments are often used in conjunction with electronic spectra to gain information about the oxidation number and stereochemistry of the central metal ion in coordination complexes. A common laboratory procedure for the determination of the magnetic moment for a complex is the Gouy method which involves weighing a...
The Brillouin-zone database offers k-vector tables and figures which form the background of a classification of the irreducible representations of all 230 space groups. The band theory describes the electronic properties of periodic systems. It calculates the allowed energy states for the electrons within the system. There are two types...
---------------------------------------------- The elastic constants could be used to determine mechanical properties such as Young's modulus, shear modulus, etc. This figure shows the graphical representation of the Young's modulus, linear compressibility, shear modulus and Poisson's ratio.