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A first-principles investigation on the effects of magnetism on the Bain transformation of $α$-phase FeNi systems
first-principles investigation effects magnetism Bain transformation $α$-phase FeNi systems
2012/2/24
The effects of magnetism on the Bain transformation of $\alpha$-phase FeNi systems are investigated by using the full potential linearized augmented plane wave (FLAPW) method based on the generalized ...
First principles investigation of Bi$_6$Ti$_4$O$_{17}$: oxide ferroelectricity with a low band gap
First principles investigation low band gap
2010/11/25
We report first principles studies of the hypothetical compound Bi6Ti4O17, which is an alternate stacking of the ferroelectric Bi4Ti3O12. We find that this compound is ferroelectric, similar to Bi4Ti3...
First-principles investigation of dynamical properties of molecular devices under a steplike pulse
First-principles investigation dynamical properties of molecular devices
2010/11/22
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states ...
A First Principles Investigation of Mercuric Iodide: Bulk Properties and Intrinsic Defects
Mercuric Iodide Bulk Properties Intrinsic Defects
2010/10/22
We carried a theoretical investigation on the properties of mercuric iodide in the red tetragonal crystalline phase, and its respective intrinsic defects. Our calculations were performed using the ab ...