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Investigations on the EPR Parameters of KMgF_3:Cr^{+}

100%

Kuang M., Wu S., Hu X., Li G., Zu H.

vol. 125

issue 5

1224-1228

The electron paramagnetic resonance parameters (i.e., g factor, hyperfine structure constant and superhyperfine parameters) of KMgF_3:Cr^{+} are theoretically investigated from the perturbation formulae of these parameters for an octahedral 3 d^5 cluster. As for the calculations of g factor and hyperfine structure constant, both the contributions from the crystal-field and charge transfer mechanisms are included based on the cluster approach. The metal to ligand charge transfer contribution to the g-shift Δg ( ≈ g-2.0023) is the same (negative) in sign and much larger in magnitude as compared to the crystal-field one. The conventional argument that the charge transfer contributions to zero-field splittings are negligible for 3 d^5 ions in fluorides is no longer suitable for Δg analysis of KMgF_3:Cr^{+} due to the dominant second-order charge transfer perturbation term. The charge transfer contribution to hyperfine structure constant exhibits the same sign and about 4% of the crystal-field one. The unpaired spin densities of the fluorine 2s, 2pσ and 2pπ orbitals are quantitatively acquired from the relationships with the relevant molecular orbital coefficients using the uniform model. The present treatments are superior to the previous calculations of directly fitting the experimental superhyperfine parameters.

Electronic Structure of Ternary Antimonides GdNiSb

86%

Wei X., Hu X., Dai Y., Lei T., Chu S., Deng J.

Acta Physica Polonica A

2011

vol. 119

issue 3

405-407

In the paper density functional theory method was applied to explore the electronic and magnetic properties of the GdNiSb in low-temperature phase with cubic MgAsAg-type structure and in the high-temperature phase. The calculations were performed by first principles full-relativistic full potential local orbital method within the local spin density approximation. The calculations results show the metallic character of GdNiSb compound in the high-temperature phase with hexagonal AlB_2-type structure. For the low-temperature phase of the cubic GdNiSb system, they indicate a semiconducting behavior. The density of states below the Fermi level is greater in high-temperature phase than in low-temperature one, the calculated magnetic moment is in good agreement with an available experimental value.

Correlation Between Superheated Liquid Fragility And Onset Temperature Of Crystallization For Al-Based Amorphous Alloys

86%

Guo J., Hu X., Liu J., Feng T., Yoon E. Y., Kim H. S.

Archives of Metallurgy and Materials

2015

issue 2

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2 Acta Physica Polonica A

1 Archives of Metallurgy and Materials

1 2015

1 2014

1 2011

3 Hu X.

1 Chu S.

1 Dai Y.

1 Deng J.

1 Feng T.

1 Guo J.

1 Kim H. S.

1 Kuang M.

1 Lei T.

1 Li G.

1 Liu J.

1 Wei X.

1 Wu S.

1 Yoon E. Y.

1 Zu H.

Search results

Investigations on the EPR Parameters of KMgF_3:Cr^{+}

Electronic Structure of Ternary Antimonides GdNiSb

Correlation Between Superheated Liquid Fragility And Onset Temperature Of Crystallization For Al-Based Amorphous Alloys