THE PUZZLING HG FAMILY REVISITED: A COMPREHENSIVE STUDY BASED ON DENSITY FUNCTIONAL THEORY

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AMBROSCH DRAXL C.; YA SHERMAN E.

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Journal: Iranian Journal of Physics Research Year:2006 | Volume:6 | Issue:3 Page(s): 103-116

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Information Journal Paper

Title

THE PUZZLING HG FAMILY REVISITED: A COMPREHENSIVE STUDY BASED ON DENSITY FUNCTIONAL THEORY

Author(s)

AMBROSCH DRAXL C. | YA SHERMAN E. | Issue Writer Certificate

Keywords

DENSITY FUNCTIONAL THEORYQ2

HG-BASED HIGH-TC CUPRATESQ3

SUPERCONDUCTIVITYQ3

PRESSUREQ3

DOPINGQ3

INHOMOGENEITIESQ3

Abstract

show that the first-principles approach is able to describe the effects of chemical DOPING and PRESSURE on the structural properties, the band structure, the ion charges, and the chemical bonds. We report on the origin of the optimal DOPING and present results on the inhomegeneity of the charge distribution and the concomitant splitting of the electronic bands and their contributions to the density of states. Due to their individual energy dependence, the role of the intrinsic INHOMOGENEITIES for SUPERCONDUCTIVITY strongly depends on the energy and character of the quasiparticle mediating the Cooper pairing. The evolution of the electric field gradients with DOPING is analyzed and compared to nuclear resonance experiments. The calculated results can explain the origin of DOPING-induced effects observed either by local or macroscopic experimental probes. From a systematic study of the density of states by varying the DOPING concentration as well as applying PRESSURE up to 15 GPa, and comparison with the measured critical temperatures, the coupling constant of the quasiparticle has been estimated to be of the order of one. Moreover, we show how DENSITY FUNCTIONAL THEORY allows for the calculation of vibrational properties and phonon Raman scattering in the high-Tc cuprates. All results are quantitatively compared to experiment, and have revealed very good agreement.

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APA: Copy

AMBROSCH DRAXL, C., & YA SHERMAN, E.. (2006). THE PUZZLING HG FAMILY REVISITED: A COMPREHENSIVE STUDY BASED ON DENSITY FUNCTIONAL THEORY. IRANIAN JOURNAL OF PHYSICS RESEARCH, 6(3), 103-116. SID. https://sid.ir/paper/1501/en

Vancouver: Copy

AMBROSCH DRAXL C., YA SHERMAN E.. THE PUZZLING HG FAMILY REVISITED: A COMPREHENSIVE STUDY BASED ON DENSITY FUNCTIONAL THEORY. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2006;6(3):103-116. Available from: https://sid.ir/paper/1501/en

IEEE: Copy

C. AMBROSCH DRAXL, and E. YA SHERMAN, “THE PUZZLING HG FAMILY REVISITED: A COMPREHENSIVE STUDY BASED ON DENSITY FUNCTIONAL THEORY,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 6, no. 3, pp. 103–116, 2006, [Online]. Available: https://sid.ir/paper/1501/en

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