Superconducting properties of barium in three phases under high pressure from first principles

doi:10.1088/1674-1056/22/8/087403

中国物理B ›› 2013, Vol. 22 ›› Issue (8): 87403-087403.doi: 10.1088/1674-1056/22/8/087403

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Superconducting properties of barium in three phases under high pressure from first principles

周大伟^a, 濮春英^a, 宋海珍^a, 李根全^a, 宋金璠^a, 卢成^a, 包刚^b

a College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;
b College of Physics and Electronic Information, Inner Mongolia University for the Nationalities, Tongliao 028043, China

收稿日期:2012-11-30 修回日期:2013-01-01 出版日期:2013-06-27 发布日期:2013-06-27
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11247222, 11164020, and 51001042), the Nanyang Normal University Science Foundation, China (Grant Nos. ZX2012018, ZX2010011, and nytc2006k102), the Natural Science Foundation of Science and Technology Department of Henan Province, China (Grant Nos. 112102210019 and 112300410121), the Natural Science Foundation of Education Department of Henan Province, China (Grant Nos. 2011B140015 and 2010B140012), the Higher Education Reform of Henan Province, China (Grant Nos. 2012SJGLX233), the China Postdoctoral Science Foundation (Grant No. 20110491317), and the Young Core Instructor Foundation from the Education Department of Henan Province, China (Grant No. 2012GGJS-152).

Superconducting properties of barium in three phases under high pressure from first principles

Zhou Da-Wei (周大伟)^a, Pu Chun-Ying (濮春英)^a, Song Hai-Zhen (宋海珍)^a, Li Gen-Quan (李根全)^a, Song Jin-Fan (宋金璠)^a, Lu Cheng (卢成)^a, Bao Gang (包刚)^b

a College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China;
b College of Physics and Electronic Information, Inner Mongolia University for the Nationalities, Tongliao 028043, China

Received:2012-11-30 Revised:2013-01-01 Online:2013-06-27 Published:2013-06-27
Contact: Zhou Da-Wei E-mail:zhoudawei@nynu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11247222, 11164020, and 51001042), the Nanyang Normal University Science Foundation, China (Grant Nos. ZX2012018, ZX2010011, and nytc2006k102), the Natural Science Foundation of Science and Technology Department of Henan Province, China (Grant Nos. 112102210019 and 112300410121), the Natural Science Foundation of Education Department of Henan Province, China (Grant Nos. 2011B140015 and 2010B140012), the Higher Education Reform of Henan Province, China (Grant Nos. 2012SJGLX233), the China Postdoctoral Science Foundation (Grant No. 20110491317), and the Young Core Instructor Foundation from the Education Department of Henan Province, China (Grant No. 2012GGJS-152).

摘要/Abstract

摘要： Electron-phonon coupling (EPC) in the three high-pressure phases of Ba is investigated using a pseudopotential plane-wave method based on density functional perturbation theory. The calculated values of superconducting critical temperature T_c of Ba-I and Ba-II under pressure are consistent well with the trends observed experimentally. Moreover, Ba-V is found to be superconducting with a maximum T_c exceeding 7.8 K at 45 GPa. With the increase of pressure, the values of T_c increase in Ba I and Ba-II but the value of T_c decreases in Ba-V. For Ba-I at pressures below 2 GPa, the increases of logarithmic average frequency ω_log and electron-phonon coupling parameters λ both contribute to the enhancement of T_c. For all the three phases at pressures above 2 GPa, T_c is found to be primarily determined by λ. Further investigation reveals that for all the three phases, the change in λ with pressure can be explained mainly by change in the phonon frequency. Thus for Ba-II and Ba-V, although they exhibit completely different superconducting behaviors, their superconductivities have the same origin; the pressure dependence of T_c is determined finally by the pressure dependence of phonon frequency.

关键词: high-pressure phase transition, superconductivity, lattice dynamics

Abstract: Electron-phonon coupling (EPC) in the three high-pressure phases of Ba is investigated using a pseudopotential plane-wave method based on density functional perturbation theory. The calculated values of superconducting critical temperature T_c of Ba-I and Ba-II under pressure are consistent well with the trends observed experimentally. Moreover, Ba-V is found to be superconducting with a maximum T_c exceeding 7.8 K at 45 GPa. With the increase of pressure, the values of T_c increase in Ba I and Ba-II but the value of T_c decreases in Ba-V. For Ba-I at pressures below 2 GPa, the increases of logarithmic average frequency ω_log and electron-phonon coupling parameters λ both contribute to the enhancement of T_c. For all the three phases at pressures above 2 GPa, T_c is found to be primarily determined by λ. Further investigation reveals that for all the three phases, the change in λ with pressure can be explained mainly by change in the phonon frequency. Thus for Ba-II and Ba-V, although they exhibit completely different superconducting behaviors, their superconductivities have the same origin; the pressure dependence of T_c is determined finally by the pressure dependence of phonon frequency.

Key words: high-pressure phase transition, superconductivity, lattice dynamics

中图分类号: (Superconductivity phase diagrams)

74.25.Dw

74.62.Fj (Effects of pressure) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

周大伟, 濮春英, 宋海珍, 李根全, 宋金璠, 卢成, 包刚. Superconducting properties of barium in three phases under high pressure from first principles[J]. 中国物理B, 2013, 22(8): 87403-087403.

Zhou Da-Wei (周大伟), Pu Chun-Ying (濮春英), Song Hai-Zhen (宋海珍), Li Gen-Quan (李根全), Song Jin-Fan (宋金璠), Lu Cheng (卢成), Bao Gang (包刚). Superconducting properties of barium in three phases under high pressure from first principles[J]. Chin. Phys. B, 2013, 22(8): 87403-087403.

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Superconducting properties of barium in three phases under high pressure from first principles

Superconducting properties of barium in three phases under high pressure from first principles

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