نتایج جستجو برای: electronic band structure
تعداد نتایج: 1850878 فیلتر نتایج به سال:
By employing the theoretical method based on tight-binding, we study electronic band structure of single-wall carbon nanotube (CNT) superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. Exactly at the place of connection, it is appeared the pentagon–heptagon pairs as topological defect in carbon hexagonal network. The calculations are base...
The electronic structure, density of state (DOS) and electronic density of state inparaelectric cubic crystal Ba TiO3 are studied using full potential-linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA) by the WIEN2K package. The results show a direct band gap of 1.8 eV at the point in the B...
Electronic and optical properties of calcium, strontium and barium chalcogenide compounds in NaCl structure are studied using the band structure results obtained through the full potential linearized augmented palne wave method. Different linear relationships are observed between theoretical band gap and 1/a2 (where a is lattice constant) for calcium, strontium and barium chalcogenide compounds...
the high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...
The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, Bulk modulus and its pres...
the stable configurations, electronic structure and magnetic properties of b16n16, b8c24, al and p inserted (bc3)8 was studied by performing density functional theory (dft) calculations of the nmr parameters. the results indicate that b8c24 has semiconductivity property and be effectively modified by inserting groups due to the introduction of certain impurity states within the band gap of the ...
The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...
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