Self-consistent ab initio calculations, based on the density functional theory (DFT) approach and using the full potential linear augmented planewave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the MnAg layers. Polarised spin and spin–orbit coupling...

This study presents an ab initio investigation of the interaction of Al5H12 with the alloying transition elements (TM) in the TMAl5H12 (TM = Ti, V, Fe, Co and Ni). Hydrogen atoms are found to prefer the tetrahedral sites in the fcc Al bulk system with a binding energy that is more energetically...

Possibility of cubic structures in small manganese (Mn) clusters has been studied using the linear combination of Gaussian orbitals (LCGO) method. Local spin density approximation is adopted for the exchange correlation potential. Both high-spin and low-spin states are found for Mn13 and Mn19...

The incommensurate composite systems M<Subscript>14</Subscript>Cu<Subscript>24</Subscript>O<Subscript>41</Subsc ript> (M=Ca, Sr, La) are based on two fundamental structural units: CuO<Subscript>2</Subscript> chains and Cu<Subscript>2</Subscript>O<Subscript>3</Subscript> ladders. We present electronic structure calculations within density functional theory in order to address the interrelations between chains and ladders. The...</subscript></subscript></subscript><//subsc></subscript></subscript></subscript>

We present a theoretical study of the structural properties, namely lattice constant, bulk modulus and its pressure derivative of zinc-blende Ga<Subscript>x</Subscript>In<Subscript>1-x</Subscript>N. The calculations are performed using first-principles calculations in the framework of the density-functional-theory within the local density...</subscript></subscript>

Using empirical pseudopotential method Γ-L crossover is found for the Ga<Subscript>0.74</Subscript>Al<Subscript>0.26</Subscript>Sb. The conduction band minimum is observed to switch at the (0.87, 0, 0) point for Ga<Subscript>0.51</Subscript>Al<Subscript>0.49</Subscript>Sb which shifts to the X point for Ga<Subscript>0.21</Subscript>Al<Subscript>0.79</Subscript>Sb and remains at X leading finally to indirect band gap in AlSb. Band...</subscript></subscript></subscript></subscript></subscript></subscript>