We have studied the electronic structure and chemical bonding mechanism of nanolayered M2SbP with M = Ti, Zr and Hf using the full-relativistic of an all-electron full potential linearized augmented-plane-wave (FP-LAP...We have studied the electronic structure and chemical bonding mechanism of nanolayered M2SbP with M = Ti, Zr and Hf using the full-relativistic of an all-electron full potential linearized augmented-plane-wave (FP-LAPW) method based on the density functional theory, within the local density approximation scheme for the exchange-correlation potential. Furthermore, we have to calculate the energy of formation for prove the existence of these compounds experimentally. Geometrical optimizations of the unit cell are in good agreement with the available theoretical and experimental data. The bulk modulus of M2SbP conserved as Ti is replaced with Zr, and increases by 8.7% as Ti is replaced with Hf, which can be understood on the basis of the increased number of valence electrons filling the p-d hybridized bonding states. The bonding is of covalentionic nature with the presence of metallic character. Analyzing the bonding in the binary MP, it can be concluded that this character is essentially conserved in M2SbP ternaries.展开更多
The structural and electronic properties of the ternary CuxAg1–xI, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the l...The structural and electronic properties of the ternary CuxAg1–xI, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the local density approximation and the generalized gradient approximation (GGA). The equilibrium lattice constants and the bulk modulus are compared with previous theoretical calculations. The concentration dependence of the electronic band structure and the direct-indirect band gaps is also investigated. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained.展开更多
文摘We have studied the electronic structure and chemical bonding mechanism of nanolayered M2SbP with M = Ti, Zr and Hf using the full-relativistic of an all-electron full potential linearized augmented-plane-wave (FP-LAPW) method based on the density functional theory, within the local density approximation scheme for the exchange-correlation potential. Furthermore, we have to calculate the energy of formation for prove the existence of these compounds experimentally. Geometrical optimizations of the unit cell are in good agreement with the available theoretical and experimental data. The bulk modulus of M2SbP conserved as Ti is replaced with Zr, and increases by 8.7% as Ti is replaced with Hf, which can be understood on the basis of the increased number of valence electrons filling the p-d hybridized bonding states. The bonding is of covalentionic nature with the presence of metallic character. Analyzing the bonding in the binary MP, it can be concluded that this character is essentially conserved in M2SbP ternaries.
文摘The structural and electronic properties of the ternary CuxAg1–xI, alloy have been calculated, using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory, within both the local density approximation and the generalized gradient approximation (GGA). The equilibrium lattice constants and the bulk modulus are compared with previous theoretical calculations. The concentration dependence of the electronic band structure and the direct-indirect band gaps is also investigated. Using the approach of Zunger and co-workers the microscopic origins of the gap bowing were also explained.
