Syntheses and first-principles calculations of the pseudobrookite compound AlTi2O5
نویسندگان
چکیده
منابع مشابه
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 ...
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within the components of communicative competence, a special emphasis is put on the “rules of politeness,” specifically the politeness strategies (brown and levinson, 1978) that speakers deploy when performing the request speech act. this is because the degree of imposition that making a request places upon one’s interlocutor(s) has been seen to be influenced by several factors among which, as ...
First principles calculations of monolayer compressibilities
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Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100). Then, first principles semiclassical vibrational ...
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ژورنال
عنوان ژورنال: Journal of Physics and Chemistry of Solids
سال: 2019
ISSN: 0022-3697
DOI: 10.1016/j.jpcs.2018.12.029