Theoretical investigations on transition metal trioxide (TMO3) cluster incorporated monolayer aluminum nitride (AlN) using DFT technique

2019 ◽  
Vol 110 ◽  
pp. 24-31
Author(s):  
Muhammad Rafique ◽  
Mohammad Aslam Uqaili ◽  
Nayyar Hussain Mirjat ◽  
Khurshid Ahmad ◽  
Yong Shuai
Keyword(s):  
Transition Metal ◽  
Aluminum Nitride ◽  
Theoretical Investigations

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.

scholarly journals Aluminum nitride doped with transition metal group atoms as a material for spintronics

2020 ◽  
pp. 162-172
Author(s):  
S.S. Khludkov ◽  
◽  
I.A. Prudaev ◽  
L.O. Root ◽  
O.P. Tolbanov ◽  
...  
Keyword(s):  
Experimental Data ◽  
Magnetic Properties ◽  
Molecular Beam Epitaxy ◽  
Transition Metal ◽  
Aluminum Nitride ◽  
Room Temperature ◽  
Molecular Beam ◽  
Scientific Literature ◽  
Material Growth ◽  
Metal Group

Aluminum nitride doped with transition metal group atoms as a material for spintronics The overview of scientific literature on electric and magnetic properties of AlN doped with transition metal group atoms is presented. The review is based on literature sources published mainly in the last 10 years. The doping was carried out by different methods: during the material growth (molecular beam epitaxy, magnetron sputtering, discharge techniques) or by implantation into the material. The presented theoretical and experimental data show that AlN doped with transition metal group atoms has ferromagnetic properties at temperatures above room temperature and it is a promising material for spintronics.

Interpretation of Hardness in Pseudobinary Nitrides by Bulk Modulus Estimated from Interatomic Distance

2005 ◽  
Vol 502 ◽  
pp. 81-86 ◽  
Author(s):  
Yukio Makino
Keyword(s):  
Transition Metal ◽  
Aluminum Nitride ◽  
Bulk Modulus ◽  
Phase Change ◽  
Interatomic Distance ◽  
Drastic Change ◽  
Compositional Dependence ◽  
Metal Nitride ◽  
Transition Metal Nitride ◽  
Metal Aluminum

Hardness of the pseudobinary transition metal aluminum nitride (T-Al-N) films is improved with increasing the AlN content as far as the B1structure is maintained. A drastic change in the compositional dependence of the hardness corresponds to the phase change of the pseudobinary nitride from B1(NaCl) to B4(wurtzite) structure. Predicted value of AlN content for the drastic change agrees with the AlN content determined experimentally. Hardness of various T-Al-N films was closely correlated with the bulk modulus calculated from interatomic distance based on the power functional formula. The improvement of hardness is attributed to the inherent increase of bulk modulus due to dissolution of AlN into transition metal nitride.

Exploration of catecholase-like activity of a series of magnetically coupled transition metal complexes of Mn, Co and Ni: new insights into the solution state behavior of Mn complexes

2019 ◽  
Vol 48 (37) ◽  
pp. 14164-14177 ◽  
Author(s):  
Abani Sarkar ◽  
Aratrika Chakraborty ◽  
Amit Adhikary ◽  
Suvendu Maity ◽  
Arnab Mandal ◽  
...  
Keyword(s):  
Schiff Base ◽  
Transition Metal ◽  
Metal Complexes ◽  
Oxidation State ◽  
Transition Metal Complexes ◽  
Schiff Base Complex ◽  
State Behavior ◽  
Base Complex ◽  
State Dependent ◽  
Theoretical Investigations

Oxidation state dependent catecholase activity has been explored with Mn-Schiff-base complex which transform oxidation state from +ii to +iii in solution with time by combined experimental and theoretical investigations.

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