M Jairo Arbey Rodríguez

Electronic structure and magnetism in Ni0.0625Zn0.9375O: An ab initio study

We carry out first principles spin polarized calculations in order to study the electronic structure and magnetism of Ni0.0625Zn0.9375ONi0.0625Zn0.9375O compound using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The electronic properties of NixZn1-xONixZn1-xO at a concentration of 6.25% are analyzed using a 2×2×22×2×2 wurtzite ZnO supercell. We optimize the lattice constants of ZnO pure and Ni0.0625Zn0.9375ONi0.0625Zn0.9375O. We observe that if one Zn atom is substituted by one Ni atom in the wurtzite ZnO supercell, the lattice parameters decrease slightly some thousandths of angstrom. We also find a stable ferromagnetic state in Ni doped ZnO with a total magnetization of 2.04μB per supercell. Using the optimized lattice parameters, we have calculated the band structure and density of states of Ni0.0625Zn0.9375ONi0.0625Zn0.9375O.

Influence of Zr concentration on crystalline structure and its electronic properties in the new ZrxAl1-xN compound in wurtzite phase: An ab initio study

In the present work, we have calculated the structural and electronic properties of the new ZrxAl1-xN compound in wurtzite phase for x=0.25, 0.50 and 0.75. The study is based on density functional theory (DFT) with augmented plane wave plus local orbitals method for calculating crystal properties (FP-LAPW). Based on the graphs of the energy versus the crystal unitary cell volume for each x, we concluded that the structural properties vary with x. Special analysis is made on the bond lengths Zr-N and Al-N. And based on the relations of dispersion, we see that the electronic properties vary substantially with x. A remarkable fact is that we predict a possible semiconductor-metal transition for any x≤0.25.

Electronic structure and magnetism in Ni0.0625Zn0.9375ONi0.0625Zn0.9375O: An ab initio study

We carry out first principles spin polarized calculations in order to study the electronic structure and magnetism of Ni0.0625Zn0.9375ONi0.0625Zn0.9375O compound using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The electronic properties of NixZn1-xONixZn1-xO at a concentration of 6.25% are analyzed using a 2×2×22×2×2 wurtzite ZnO supercell. We optimize the lattice constants of ZnO pure and Ni0.0625Zn0.9375ONi0.0625Zn0.9375O. We observe that if one Zn atom is substituted by one Ni atom in the wurtzite ZnO supercell, the lattice parameters decrease slightly some thousandths of angstrom. We also find a stable ferromagnetic state in Ni doped ZnO with a total magnetization of 2.04μB per supercell. Using the optimized lattice parameters, we have calculated the band structure and density of states of Ni0.0625Zn0.9375ONi0.0625Zn0.9375O.

Electronic structure and magnetism in : An ab initio study

We carry out first principles spin polarized calculations in order to study the electronic structure and magnetism of Ni0.0625Zn0.9375ONi0.0625Zn0.9375O compound using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The electronic properties of NixZn1-xONixZn1-xO at a concentration of 6.25% are analyzed using a 2×2×22×2×2 wurtzite ZnO supercell. We optimize the lattice constants of ZnO pure and Ni0.0625Zn0.9375ONi0.0625Zn0.9375O. We observe that if one Zn atom is substituted by one Ni atom in the wurtzite ZnO supercell, the lattice parameters decrease slightly some thousandths of angstrom. We also find a stable ferromagnetic state in Ni doped ZnO with a total magnetization of 2.04μB per supercell. Using the optimized lattice parameters, we have calculated the band structure and density of states of Ni0.0625Zn0.9375ONi0.0625Zn0.9375O.

YInN: nueva perspectiva. Estudio de sus propiedades estructurales y electrónicas desde primeros principios

Resumen es: En este articulo se hace un estudio detallado de la estabilidad estructural y las propiedades electronicas de YxIn1-xN para varias concentraciones de Y e...