Elastic behavior, pressure-induced doping and superconducting transition temperature of GdBa2Cu3O7−x

Agora, JaredO; Otieno, Calford; Nyawere, PhilipWO; Manyali, George S

Home
→
Research Papers
→
SCHOOL OF SCIENCE
→
View Item

dc.contributor.author	Agora, JaredO
dc.contributor.author	Otieno, Calford
dc.contributor.author	Nyawere, PhilipWO
dc.contributor.author	Manyali, George S
dc.date.accessioned	2022-10-11T11:46:24Z
dc.date.available	2022-10-11T11:46:24Z
dc.date.issued	2022-01-13
dc.identifier.citation	[1] Foltyn S R et al 2010 Materials science challenges for high-temperature superconducting wire Mater. Sustain. Energy A Collect. Peer- Reviewed Res. Rev. Artic. from Nat. Publ. Gr 299–310 [2] Gutfleisch O, WillardMA, Brück E, ChenCH, Sankar SGand Liu J P 2011 Magnetic materials and devices for the 21st century: Stronger, lighter, and more energy efficient Adv. Mater. 23 821–42 [3] Tranquada JM, Axe JD, Ichikawa N, Moodenbaugh A R, Nakamura Y and Uchida S 1997 Coexistence of, and competition between, superconductivity and charge-stripe order in La1.6−xNd0.4SrxCuO4 Phys. Rev. Lett. 78 338–41 [4] LeBoeufDet al 2007 Electron pockets in the Fermi surface of hole-doped high-Tc superconductors Nature 450 533–6 [5] Rivlin R S 1997 Large elastic deformations of isotropic materials Collect. Pap. R.S. Rivlin, 822 109–19 [6] Hirsch J E and Marsiglio F 2019 PTACPhys. C Supercond. its Appl. 564 29–37 [7] Hole-Doped Cuprate High Temperature Superconductors Chu CW, Deng L Z and Lv B Department of Physics and Texas Center for Superconductivity (University of Houston) [8] Agora JO, Otieno C, Nyawere PWOand ManyaliG2020 Ab Initio Study of Pressure Induced Phase Transition, Structural and Electronic Structure Properties of Superconducting Perovskite Compound GdBa2Cu3O7−x Comput. Condens. Matter 23 e00461 [9] JamesHJMand PackD1977 Special points for Brillonln-zone integrations’—a reply J. Chem. Inf. Model. 16 1748–9 [10] Koretsune T and Arita R 2017 Efficient method to calculate the electron–phonon coupling constant and superconducting transition temperature Comput. Phys. Commun. 220 239–42 [11] Dynes RC1972 McMillan’s equation and the Tc of superconductors Solid State Commun. 10 615–8 [12] McDonnell L P, Viner J J S, Ruiz-TijerinaDA, Rivera P, Xu X, I Fal’koVand SmithDC2021 Superposition of intra- and inter-layer excitons in twistronic MoSe2/WSe2 bilayers probed by resonant Raman scattering 2D Mater. 8 035009 [13] Li Y and Barbič J 2015 Stable anisotropic materials IEEE Trans. Vis. Comput. Graph. 21 1129–37 [14] Cooper A J, Harris JH, Garrett S J, özkanMand Thomas P J 2015 The effect of anisotropic and isotropic roughness on the convective stability of the rotating disk boundary layer Phys. Fluids 27 1–17 [15] Wang P, Piao CG, Meng R Y, Cheng Y and JiGF 2011 Elastic and electronic properties of YNi2B2Cunder pressure from first principles Phys. B Condens. Matter, 407 227–31 [16] Mouhat F and Coudert FX 2014 Necessary and sufficient elastic stability conditions in various crystal systems Phys. Rev. B - Condens. Matter Mater. Phys. 90 4–7 [17] Long J, Yang L and WeiX2013 Lattice, elastic properties and debye temperatures of ATiO3 (A=Ba, Ca, Pb, Sr) from first-principles J. Alloys Compd. 549 336–40 [18] Chen C, Liu L, Wen Y, Jiang Y and Chen L 2019 Elastic properties of orthorhombic YBa2Cu3O7 under pressure Crystals 9 1–12 [19] LedbetterHM, Kim S A, LeiMand AustinMW1987 Elastic Constants and debye temperature of polycrystalline Y1Ba2Cu3O7 _x J. Mater. Res 2 786–9 [20] Luan X, Qin H, Liu F, Dai Z, Yi Y and LiQ2018 The mechanical properties and elastic anisotropies of cubic Ni3Al from first principles calculations Crystals 8 8 [21] Allen P B 2000 I . THEORETICAL INTRODUCTION, 478–83 [22] WejgaardW1969 Effect of pressure on the superconducting transition temperature of iridium Phys. Lett. A 29 396–7 [23] Ambrosch-Draxl C, Sherman E Y, AuerHand Thonhauser T 2004 Pressure-induced hole doping of the Hg-based cuprate superconductors Phys. Rev. Lett. 92 3–6 [24] S S Cocisnunications 1980 N(ef) 〈j2〉 33 1015–8 [25] Barns R L and Laudise R A1987 Stability of superconducting YBa2Cu3O7 in the presence of water Appl. Phys. Lett. 51 1373–5 [26] KloseWand Hertel P 1970 Transition temperature of superconductors Zeitschrift für Phys. A Hadron. Nucl. 239 331–6 [27] Phillips JCTopological Theory of Ceramic High Temperature Superconductors 2 1–14 [28] Bozovic I 2018 Can high-Tc superconductivity in cuprates be explained by the conventional BCS theory ? 6	en_US
dc.identifier.uri	http://erepository.kafuco.ac.ke/123456789/140
dc.description.abstract	Doping superconductors are known to vary the superconducting transition temperature TC depending on the degree of holes or electrons introduced in a system. In this study, we report how pressure-induced hole doping influences the TC of GdBa2Cu3O7−x superconducting perovskite. The study was carried out in the framework of density functional theory (DFT) using the Quantum espresso code. Ultrasoft pseudopotential with generalized gradient approximation (GGA) functional was used to calculate the ground state energy using the plane waves (PW). The stability criterion was satisfied from the calculated elastic constants. The BCS theory and the Mc Millan’s equation was used to calculate the TC of the material at different conditions of pressure. The underdoped regime where the holes were less than those at optimal doping was found to be below 20 GPa of doping pressure. Optimal doping where the material achieved the highest TC (max)∼20 GPa of the doping pressure. Beyond the pressure of∼20 GPa was the over doping regime where a decrease in TC was recorded. The highest calculated TC (max) was∼141.16 K. The results suggest that pressure of∼20 GPa gave rise to the highest TC in the study.	en_US
dc.description.sponsorship	High Performance Computing(CHPC), South Africa	en_US
dc.language.iso	en	en_US
dc.publisher	IOP	en_US
dc.subject	doping, superconductors, BCS theory,Mc Millan’s equation	en_US
dc.title	Elastic behavior, pressure-induced doping and superconducting transition temperature of GdBa2Cu3O7−x	en_US
dc.type	Article	en_US