Structural, electronic, magnetic and optical properties of neodymium chalcogenides using LSDA+<i>U</i> method

A Shankar; D P Rai; Sandeep; R K Thapa

doi:10.1088/1674-4926/33/8/082001

J. Semicond. > 2012, Volume 33 > Issue 8 > 082001

SEMICONDUCTOR PHYSICS

Structural, electronic, magnetic and optical properties of neodymium chalcogenides using LSDA+U method

A Shankar, D P Rai, Sandeep and R K Thapa

+ Author Affiliations

DOI: 10.1088/1674-4926/33/8/082001

Abstract: We have studied the electronic, magnetic and optical properties of neodymium chalcogenides by performing LSDA+U and full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure calculation shows that the electronic states in Nd-chalcogenides were mainly contributed by Nd-4f electrons near Fermi energy and 3p, 4p and 5p state electrons of X (S, Se and Te), respectively. We have also studied the absorption of light via the imaginary parts of the dielectric function of Nd-chalcogenides.

Key words: DFT, DOS, magnetic moment, U

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A Shankar, D P Rai, Sandeep, R K Thapa. Structural, electronic, magnetic and optical properties of neodymium chalcogenides using LSDA+U method[J]. Journal of Semiconductors, 2012, 33(8): 082001. doi: 10.1088/1674-4926/33/8/082001

A Shankar, D P Rai, Sandeep, R K Thapa. Structural, electronic, magnetic and optical properties of neodymium chalcogenides using LSDA+U method[J]. J. Semicond., 2012, 33(8): 082001. doi: 10.1088/1674-4926/33/8/082001.

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Received: 03 December 2014 Revised: 23 March 2012 Online: Published: 01 August 2012

We have studied the electronic, magnetic and optical properties of neodymium chalcogenides by performing LSDA+U and full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure calculation shows that the electronic states in Nd-chalcogenides were mainly contributed by Nd-4f electrons near Fermi energy and 3p, 4p and 5p state electrons of X (S, Se and Te), respectively. We have also studied the absorption of light via the imaginary parts of the dielectric function of Nd-chalcogenides.

Structural, electronic, magnetic and optical properties of neodymium chalcogenides using LSDA+U method

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Structural, electronic, magnetic and optical properties of neodymium chalcogenides using LSDA+U method

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