Electronic structure of buckled and vacancy models of Si(111)-7 × 7 surface by DV-Xα cluster method

1981 ◽  
Vol 14 (15) ◽  
pp. 2165-2173 ◽  
Author(s):  
K Nakamura ◽  
T Hoshino ◽  
M Tsukada ◽  
S Ohnishi ◽  
S Sugano
Keyword(s):  
Electronic Structure ◽  
Cluster Method

Electronic Structure of Muonated Me4P[Pd(dmit)2]2

2015 ◽  
Vol 827 ◽  
pp. 355-359 ◽  
Author(s):  
Shukri Sulaiman ◽  
S.N.A. Ahmad ◽  
M.I. Mohamed-Ibrahim ◽  
Isao Watanabe
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Muon Spin ◽  
Density Functional Theory Method ◽  
Relaxation Effect ◽  
Lattice Relaxation ◽  
Muon Spin Rotation ◽  
Cluster Method ◽  
Antiferromagnetic Ordering ◽  
Organic Magnet

Me4P[Pd(dmit)2]2 is an organic magnet that show long range antiferromagnetic ordering as indicated by Muon Spin Rotation measurements. Three muon centers were observed in the material. To determine the muon stopping sites, we have employed the Molecular Orbital Cluster Method to study the electronic structure of muonated Me4P[Pd(dmit)2]2. We used a cluster containing 1 formula unit in our investigations and applied the Density Functional Theory method. Three µ+ centers in the vicinity of three chemically non-equivalent sulfur sites, namely thione, thiol and thiolate were examined. All three µ+ sites were found to be energetically stable. In the pure Me4P[Pd(dmit)2]2 cluster, the spin densities of the doublet state system is spread throughout the entire dimer. Spin density of only about 0.13 is localized around the thiolate moiety. For all three µ+ centers, the lattice relaxation effect is important to stabilize the sites energetically.

Electronic Structure of Muonated La2CuO4

2015 ◽  
Vol 827 ◽  
pp. 240-242 ◽  
Author(s):  
Ainul Fauzeeha Rozlan ◽  
Shukri Sulaiman ◽  
M.I. Mohamed-Ibrahim ◽  
Isao Watanabe
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
Molecular Orbital ◽  
Effective Charge ◽  
The Other ◽  
Cluster Method ◽  
Computational Studies ◽  
First Principle ◽  
Apical Oxygen ◽  
Pure System

We have performed First Principle computational studies utilizing Molecular-Orbital (MO) Cluster method to examine the electronic structure of muonated La2CuO4. Based on recent works, we investigated three suggested muon sites in La2CuO4. Two possible muon sites are located near the apical oxygen O(a), and the other one is near the planar oxygen O(p). The calculations were performed at the HF/Gen level of theory. The results of our investigation show that there is a very significant covalency effect between copper and oxygen. In the pure system, the effective charge on Cu is 0.77 while the charge on the oxygens is around –1.8. In the muonated system, the charge on Cu reduces to 0.58. The spin density at Cu is 0.78 in the pure system and becomes 0.70 when muon is added. As for the muon, the charge and spin density are +0.22 and –0.0026 respectively.

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