First Principles Calculations of the Electronic Structures of Magnetic Compounds

First principles calculations of the electronic structures of magnetic compounds

comparison of catalytic activity of heteropoly compounds in the synthesis of bis(indolyl)alkanes.

heteropoly acids (hpa) and their salts have advantages as catalysts which make them both economically and environmentally attractive, strong br?nsted acidity, exhibiting fast reversible multi-electron redox transformations under rather mild conditions, very high solubility in polar solvents, fairly high thermal stability in the solid states, and efficient oxidizing ability, so that they are imp...

First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaC

Thermal conductivity of half-Heusler compounds from first-principles calculations

conductivity of half-Heusler compounds from first-principles calculations. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. We demonstrate successful application of...

Structural stability of Ni–Mo compounds from first-principles calculations

The Ni–Mo alloy system is studied. In contrast to the existing Ni–Mo binary phase diagram that shows three stable compounds, b-Ni4Mo, c-Ni3Mo, and d-NiMo, it is determined that d-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni2Mo and Ni8Mo are stable at 0K. 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.