Densities of states and the Cohen-Kaplan-Nelson bound

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

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Consideration on the applicability of intermetallic compounds with a large coordination number as thermoelectric materials on the basis of the calculated electronic densities of states

Proceedings ICT'03. 22nd International Conference on Thermoelectrics (IEEE Cat. No.03TH8726) ◽

10.1109/ict.2003.1287509 ◽

2004 ◽

Author(s):

Y. Imai ◽

A. Watanabe ◽

Y. Amagai ◽

A. Yamamoto

Keyword(s):

Intermetallic Compounds ◽

Coordination Number ◽

Thermoelectric Materials ◽

Densities Of States ◽

Electronic Densities

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Commentary on local densities of states, surface bonds and rate processes

Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences ◽

10.1098/rsta.1986.0067 ◽

1986 ◽

Vol 318 (1541) ◽

pp. 135-139 ◽

Cited By ~ 3

Keyword(s):

Electron Spectroscopy ◽

Main Part ◽

Catalytic Reactions ◽

Solid Surfaces ◽

Densities Of States ◽

Rate Processes ◽

Local Densities ◽

Structure And Bonding ◽

The Many

Although the main part of the title of this meeting is ‘ Studies of the surfaces of solids by electron spectroscopy’, the papers presented also cover some of the wider aspects of these studies, and I wish to pursue some of these here. I remark first that most of the systems studied by surface-sensitive spectroscopies are not technologically important, or even interesting in their own right. What makes them important and interesting is that the solids studied are, or are related to, catalysts, and the adsorbates studied are reactants, products or intermediates in important catalytic reactions. Consequently I ask the question: what is the relevance to catalysis of studies of structure, and bonding at solid surfaces? From among the many answers that might be given, I select two.

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