Magnetovolume Effects in Heusler Compounds via First-Principles Calculations

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.

First principles calculations of the electronic structures of magnetic compounds

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Effects of disorder in metallic systems from First-Principles calculations

In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. These methods are compared with each other and with experimental...