Bipolaronic states in doped polyacetylene from electronic and vibrational densities of states by negative eigenvalue theorem

1984 ◽  
Vol 50 (1) ◽  
pp. 55-59 ◽  
Author(s):  
G. Zannoni ◽  
G. Zerbi
Keyword(s):  
Negative Eigenvalue ◽  
Densities Of States

Density of States for a Three-dimensional Disordered Alloy

1977 ◽  
Vol 32 (3-4) ◽  
pp. 295-298 ◽  
Author(s):  
D. Pumpernik ◽  
B. Borštnik ◽  
M. Kertesz ◽  
A. Ažman
Keyword(s):  
Density Of States ◽  
Binary Alloys ◽  
Three Dimensional ◽  
Negative Eigenvalue ◽  
Densities Of States ◽  
Dimensional Models ◽  
Three Dimensional Models ◽  
Disordered Alloy

Abstract Densities of states for three-dimensional models of binary alloys are calculated with a method based on the negative eigenvalue theorem. Comparison is made with the densities of states obtained by diagonalizations of the Hamiltonian for a certain number of physically different clusters of impurities.

Measurement of Phonon Densities of States for Pure and Hydrogenated Amorphous Silicon

1984 ◽  
Vol 52 (8) ◽  
pp. 644-647 ◽  
Author(s):  
W. A. Kamitakahara ◽  
H. R. Shanks ◽  
J. F. McClelland ◽  
U. Buchenau ◽  
F. Gompf ◽  
...  
Keyword(s):  
Amorphous Silicon ◽  
Hydrogenated Amorphous Silicon ◽  
Densities Of States ◽  
Hydrogenated Amorphous

High resolution spectrum of NO2 loosely bound states: densities of states and long range forces

2001 ◽  
Vol 3 (12) ◽  
pp. 2268-2274 ◽  
Author(s):  
Sylvain Heilliette ◽  
Antoine Delon ◽  
Patrick Dupre´ ◽  
Re´my Jost
Keyword(s):  
High Resolution ◽  
Long Range ◽  
Bound States ◽  
High Resolution Spectrum ◽  
Densities Of States

Valence- and conduction-band densities of states for tetrahedral semiconductors: Theory and experiment

1989 ◽  
Vol 40 (14) ◽  
pp. 9644-9651 ◽  
Author(s):  
J. R. Chelikowsky ◽  
T. J. Wagener ◽  
J. H. Weaver ◽  
A. Jin
Keyword(s):  
Conduction Band ◽  
Densities Of States ◽  
Tetrahedral Semiconductors ◽  
Theory And Experiment

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

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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