The effect of atomic antisite and swap defects on the electronic and magnetic properties of Ti<Subscript>2</Subscript>NiAl inverse Heusler alloy is investigated by the first-principles calculations within density functional theory. In the ordered Ti<Subscript>2</Subscript>NiAl alloy, there are eight antisites and five swaps which are...</subscript></subscript>

The Si<Subscript>3</Subscript>N<Subscript>4</Subscript> and Ge<Subscript>3</Subscript>N<Subscript>4</Subscript> are important structural ceramics with many applications because of their attractive high temperature and oxidation resistant properties. The high-pressure and high-temperature spinel phases of these two materials were noticed to have wide, direct electronic band gaps. Other...</subscript></subscript></subscript></subscript>

Using the first-principles calculations based on density functional theory, we investigate the more d-electrons doping effects on the electronic structure and magnetism of the parent inverse Heusler alloy Ti<Subscript>2</Subscript>CoAl by the substitution of Nb and V atoms for Ti(A) and Ti(B) atoms locating at the two...</subscript>