نتایج جستجو برای: electronic band structures
تعداد نتایج: 779030 فیلتر نتایج به سال:
In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO3 have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited experimental understanding of the electronic and orbital states emerging from interfacial charge transfer and their connections to the modified band structure at the in...
We have calculated the electronic structure and the equations of state of the Na16Rb8Si136 and K16Rb8Si136 clathrates. These compounds are based on the type II silicon clathrate structure. The smaller Na or K atoms occupy the 20-atom cages, while the Rb atoms occupy the 28-atom cages. Equation of state, electronic band structure, and density of states calculations were performed using density f...
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 electronic structures of the LaBa2CU30ysuperconductor were calculated using the band-structure treatment based on the EHMO approach and the role of the oxygen content was investigated. The results show that the oxygen content has a great influence on the band structures and the densities of states near the Fermi level ErThe lower or higher oxygen content results in the suppression of the tr...
We here identify by ab initio calculations a new type of three-dimensional (3D) carbon allotropes that consist of phenyl rings connected by linear acetylenic chains in sp+sp(2) bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp(2)-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene n...
We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge de...
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...
Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. With the use of low-temperature scanning tunneling microscopy, we find that the adsorption configurations and amounts of oxygen adatoms on the silicene surface are critical for band gap engineering, which is dominated by different buckled structures in...
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