scholarly journals Charge partitioning and anomalous hole doping in Rh-doped Sr2IrO4

2017 ◽  
Vol 95 (6) ◽  
Author(s):  
S. Chikara ◽  
G. Fabbris ◽  
J. Terzic ◽  
G. Cao ◽  
D. Khomskii ◽  
...  
Keyword(s):  
Hole Doping ◽  
Charge Partitioning

scholarly journals DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

2020 ◽  
Vol 18 (1) ◽  
pp. 857-873
Author(s):  
Kornelia Czaja ◽  
Jacek Kujawski ◽  
Radosław Kujawski ◽  
Marek K. Bernard
Keyword(s):  
Free Energy ◽  
Molecular Orbital ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Chemical Hardness ◽  
Free Energy Of Solvation ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Condensed Fukui Functions ◽  
Charge Partitioning

AbstractUsing the density functional theory (DFT) formalism, we have investigated the properties of some arylsulphonyl indazole derivatives that we studied previously for their biological activity and susceptibility to interactions of azoles. This study includes the following physicochemical properties of these derivatives: electronegativity and polarisability (Mulliken charges, adjusted charge partitioning, and iterative-adjusted charge partitioning approaches); free energy of solvation (solvation model based on density model and M062X functional); highest occupied molecular orbital (HOMO)–lowest occupied molecular orbital (LUMO) gap together with the corresponding condensed Fukui functions, time-dependent DFT along with the UV spectra simulations using B3LYP, CAM-B3LYP, MPW1PW91, and WB97XD functionals, as well as linear response polarisable continuum model; and estimation of global chemical reactivity descriptors, particularly the chemical hardness factor. The charges on pyrrolic and pyridinic nitrogen (the latter one in the quinolone ring of compound 8, as well as condensed Fukui functions) reveal a significant role of these atoms in potential interactions of azole ligand–protein binding pocket. The lowest negative value of free energy of solvation can be attributed to carbazole 6, whereas pyrazole 7 has the least negative value of this energy. Moreover, the HOMO–LUMO gap and chemical hardness show that carbazole 6 and indole 5 exist as soft molecules, while fused pyrazole 7 has hard character.

scholarly journals Suppression of Antiferromagnetic Order by Light Hole Doping inLa2Cu1−xLixO4: AL139aNQR Study

1998 ◽  
Vol 81 (13) ◽  
pp. 2791-2794 ◽  
Author(s):  
B. J. Suh ◽  
P. C. Hammel ◽  
Y. Yoshinari ◽  
J. D. Thompson ◽  
J. L. Sarrao ◽  
...  
Keyword(s):  
Light Hole ◽  
Hole Doping ◽  
Antiferromagnetic Order

EFFECTS OF HOLE-DOPING AND DISORDER ON THE MAGNETIC STATES OF DELAFOSSITE CuCrO2 HAVING A SPIN-3/2 ANTIFERROMAGNETIC TRIANGULAR SUBLATTICE

2013 ◽  
Vol 27 (05) ◽  
pp. 1330002 ◽  
Author(s):  
TETSUJI OKUDA ◽  
RYOICHI KAJIMOTO ◽  
MARIO OKAWA ◽  
TOMOHIKO SAITOH
Keyword(s):  
Physical Properties ◽  
Hole Doping ◽  
Spin Liquid ◽  
Effects Of Disorder ◽  
Magnetic States

In this review, we will discuss the effects of itinerant hole and disorder produced by substitutions on the magnetic states of polycrystalline delafossite oxide CuCrO 2 having a spin-3/2 antiferromagnetic triangular sublattice. First, we will show the effects of hole-doping by the substitution of nonmagnetic Mg 2+ for magnetic Cr 3+ on the physical properties of CuCrO 2, and will discuss the origin of nontrivial promotion of the 120° Néel state due to the coupling between the itinerant hole and localized spin. Next, we will show the effects of disorder introduced by the isovalent substitutions such as the nonmagnetic Ag + substitution for nonmagnetic Cu + and the nonmagnetic Al 3+ one for magnetic Cr 3+, and will discuss the possibility of appearance of unusual magnetic states such as spin liquid or spin nematic states.

Effects of hole doping in FeSi: Photoemission study of FeSi1-xAlx

2001 ◽  
Vol 64 (15) ◽  
Author(s):  
T. Susaki ◽  
K. Kobayashi ◽  
A. Fujimori ◽  
A. Ohno ◽  
T. Tonogai ◽  
...  
Keyword(s):  
Hole Doping ◽  
Photoemission Study

The ‘zero charge’ partitioning behaviour of noble gases during mantle melting

Nature ◽  
2003 ◽  
Vol 423 (6941) ◽  
pp. 738-741 ◽  
Author(s):  
R. A. Brooker ◽  
Z. Du ◽  
J. D. Blundy ◽  
S. P. Kelley ◽  
N. L. Allan ◽  
...  
Keyword(s):  
Noble Gases ◽  
Mantle Melting ◽  
Zero Charge ◽  
Charge Partitioning

Investigation of different hole-doping routes in Cu(Ba,Sr)2(Yb1−xCax)Cu2O6+z

1998 ◽  
Vol 300 (1-2) ◽  
pp. 17-25 ◽  
Author(s):  
K. Fujinami ◽  
M. Karppinen ◽  
H. Yamauchi
Keyword(s):  
Hole Doping

scholarly journals Electron-Phonon Interaction in the High- Cuprates in the Framework of the Van Hove Scenario

2010 ◽  
Vol 2010 ◽  
pp. 1-9 ◽  
Author(s):  
Jacqueline Bouvier ◽  
Julien Bok
Keyword(s):  
Theoretical Models ◽  
Copper Oxides ◽  
Hole Doping ◽  
Superconducting Gap ◽  
Phonon Interaction ◽  
Electronic Density ◽  
Electron Phonon Interaction ◽  
Marginal Fermi Liquid ◽  
Jahn Teller ◽  
Jahn Teller Effect

Electron-lattice interaction was the original idea of Müller and Berdnorz who chose copper oxides, because of the strong Jahn-Teller effect of the Cu ion leading to the formation of bipolarons. Later several experimental features led to theoretical models based on strong electronic correlations. The high- superconductors cuprates are quasi-bidimensional (2D) and thus lead to the existence of Van Hove singularities (VHs) in the band structure, that is, a peak in the electronic density of states. The presence of VHs near the Fermi-level in the cuprates is now well established. In this context we show that many physical properties of these materials can be explained using electron-phonon interaction, in particular the high critical temperature , the anomalous isotope effect, the superconducting gap and its anisotropy, and the marginal Fermi-liquid properties. These compounds present a topological transition for a critical hole doping hole per plane.

Effect of Hole-Doping in High-TcLn1Ba2Cu3O7-δ(Ln=Nd, La, Pr)

1988 ◽  
Vol 27 (Part 2, No. 4) ◽  
pp. L577-L579 ◽  
Author(s):  
Hiromoto Uwe ◽  
Tunetaro Sakudo ◽  
Hajime Asano ◽  
Tae-Su Han ◽  
Kazuhiro Yagi ◽  
...  
Keyword(s):  
Hole Doping
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