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Articles 1 - 4 of 4
Full-Text Articles in Physical Sciences and Mathematics
Magnetic Properties Of Al, V, Mn, And Ru Impurities In Fe–Co Alloys, B. V. Reddy, S. C. Deevi, S. N. Khanna
Magnetic Properties Of Al, V, Mn, And Ru Impurities In Fe–Co Alloys, B. V. Reddy, S. C. Deevi, S. N. Khanna
Physics Publications
Theoretical studies on the magnetic properties of impurities in Fe–Co alloys have been carried out using a molecular-orbital approach within a gradient corrected density functional formalism. The defected alloy is modeled by a large cluster and the calculations on the ordered alloy are used to show that a cluster containing 67 atoms can provide quantitative information on the local magnetic moment. It is found that although bulk Al, V, and Ru are nonmagnetic, all the impurities carry finite moments. While Al and V impurities couple antiferromagnetically, Ru impurities couple ferromagnetically to the host sites. It is shown that the observed …
Nitrogen-Induced Magnetic Transition In Small Chromium Clusters, Q. Wang, Q. Sun, B. K. Rao, P. Jena, Y. Kawazoe
Nitrogen-Induced Magnetic Transition In Small Chromium Clusters, Q. Wang, Q. Sun, B. K. Rao, P. Jena, Y. Kawazoe
Physics Publications
Using density functional theory with generalized gradient approximation for exchange and correlation, we show that otherwise antiferromagnetically coupled chromium atoms in very small chromium clusters couple ferromagnetically when doped with a nitrogen atom, thus leading to giant magnetic moments. For example, the magnetic moment of Cr2N is found to be 9μBwhile that of Cr2 is 0μB. Strong bonding between Cr and N atoms brings about this magnetic transition. The Cr atoms nearest neighbor to N couple ferromagnetically with each other and antiferromagnetically with nitrogen. The significance of these results in understanding the ferromagnetic order in Cr-doped GaN is discussed.
H-Substituted Anionic Carbon Clusters Cnh- (N <= 10): Density Functional Studies And Experimental Observations, L. Pan, B. K. Rao, A. K. Gupta, G. P. Das, P. Ayyub
H-Substituted Anionic Carbon Clusters Cnh- (N <= 10): Density Functional Studies And Experimental Observations, L. Pan, B. K. Rao, A. K. Gupta, G. P. Das, P. Ayyub
Physics Publications
We have studied the interaction of hydrogen with small neutral and anionic carbon clusters using density functional calculations. The geometry, stability, and electronic structure of these clusters show an odd–even alternation originating in the bonding nature of the carbon atoms. Our mass spectrometric measurements of the abundance of CnH− (n⩽10) cluster anions produced by gas-feed Cs sputtering from different crystallographic forms of carbon display similar odd–even alternation with the even-n clusters being relatively more abundant. The calculated trend in the adiabatic electron affinities shows a behavior similar to the experimental abundance pattern. We discuss a possible partial suppression of …
Atomic Structure, Binding Energy, And Magnetic Properties Of Iron Atoms Supported On A Polyaromatic Hydrocarbon, L. Senapati, S. K. Nayak, B. K. Rao, P. Jena
Atomic Structure, Binding Energy, And Magnetic Properties Of Iron Atoms Supported On A Polyaromatic Hydrocarbon, L. Senapati, S. K. Nayak, B. K. Rao, P. Jena
Physics Publications
The atomic structure, energetics, and properties of gas-phase cluster complexes containing coronene (C24H12) molecule and up to two iron atoms are studied for the first time using density functional theory and generalized gradient approximation for exchange and correlation. The geometries of the neutral and cationic iron–coronene complexes are optimized without symmetry constraint and by examining the possibility that iron atoms could occupy various sites via individual π or bridging interactions. In both neutral and cationic complexes a single Fe atom is found to preferentially occupy the on-top site above the outer ring, while two Fe atoms dimerize and reside on …