Band gaps and electronic structure of transition-metal compounds
نویسندگان
چکیده
منابع مشابه
Electronic Spectra and Electronic Structure of Transition Metal Molecules
The transition metals are known for their chemical diversity, being capable of exhibiting a wide variety of oxidation states and modes of chemical bonding. The ability to engage in a wide range of chemical bonding modes makes the transition metals excellent agents of catalysis while simultaneously making their theoretical description quite challenging. The computational challenges are particula...
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Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when havi...
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The relationship between the crystal structures, band structures, and electronic properties of acene-TCNQ complexes has been investigated. We focus on the newly synthesized crystals of the charge-transfer salt tetracene-TCNQ and similar to it perylene-TCNQ, potentially interesting for realization of ambipolar transport. The band structures were calculated from first principles using density-fun...
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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...
متن کاملElectronic band structure of a Carbon nanotube superlattice
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...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 1985
ISSN: 0031-9007
DOI: 10.1103/physrevlett.55.418