First-principles electronic-band calculations on organic conductors

First-principles electronic-band calculations on organic conductors.

Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical parameters, to study electronic structures of organic conductors are described.

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations

Ceramic alkali superionic conductor solid electrolytes (SICEs) play a prominent role in the development of rechargeable alkali-ion batteries, ranging from replacement of organic electrolytes to being used as separators in aqueous batteries. The aqueous stability of SICEs is an important property in determining their applicability in various roles. In this work, we analyze the aqueous stability ...

Electronic band structure of carbon nanotube superlattices from first-principles calculations

A. Ayuela,1 L. Chico,2 and W. Jaskólski3 1Donostia International Physics Center (DIPC) and Unidad de Física de Materiales, Centro Mixto CSIC-UPV/EHU, 20080 Donostia, Spain 2Departamento de Física Aplicada, Facultad de Ciencias del Medio Ambiente, Universidad de Castilla-La Mancha, 45071 Toledo, Spain 3Instytut Fizyki UMK, Grudziądzka 5, 87-100 Toruń, Poland Received 4 August 2007; revised manus...

Band structure engineering of TiO2 from first-principles calculations

Structural, electronic, and optical properties of NiAl3: First-principles calculations

We report ab initio density-functional calculations of the structural, electronic, and optical properties of NiAl3, using the full-potential linearized augmented plane wave method within the generalized gradient approximation to the exchange-correlation potential. The D011 structure is found to be energetically favorable over both the cubic L12 and A15 phases. The density of states around the F...