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ICN2 Thesis Defence - Ionel-Bogdan Guster 
Friday, 19 July 2019, 11:00
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PhD:Ionel-Bogdan Guster

Director: CSIC Prof. Pablo Ordejón, CSIC Prof. Enric Canadell and CSIC Tenured Scientist Miguel Pruneda

A bird’s-eye view of charge and spin density wave from first principles calculations

Abstract: 

This thesis deals with the electronic structure of low dimensional metals in the form of either single layers or bulk. Low dimensional metals often exhibit electronic instabilities like charge or spin density waves. A central role in most of the theoretical approaches to understand these instabilities is played by the notion of Fermi surface nesting. Quite often this is considered to be the driving force of these instabilities. Yet a careful examination of the experimental information casts strong doubts about the appropriateness of such notion for a considerable number of these conductors. The object of the present thesis is an appraisal of this situation based on the calculation of the Lidhard response function as well as the phonon band structure for a series of low dimensional conductors based on accurate first-principles DFT calculations.
Overall we have studied from the first principles calculations standpoint the following classes of materials: transition metal dichalcogenides (TiSe2 , TiTe2 and NbSe2 ), oxides (blue bronze, monophosphate tungsten bronzes, layered perovskite-related AnBnO3n+2 niobates and titanates, Magnèli phases - Mo4O11 and Mo8O23 ), transition metal trichalcogenides (NbS3 , NbSe3 ,TaS3 , ZrTe3) and tetrachalcogenides (TaTe4 , (TaSe2)4I), Bechgaards salts ( (TMTSF)2X with X = ClO4 , NO3 , PF6) and rare earth intermetallics (LaAgSb2). In this presentation we focus on the results of two of these materials, due to their antithetical behaviour: TiSe2 and the potassium blue bronze.

Location ICN2 Seminar Hall, ICN2 Building, UAB
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https://icn2.cat/en/events/eventdetail/1117/a-bird-s-eye-view-of-charge-and-spin-density-wave-from-first-principles-calculations

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