New ternary superconducting compound La Ru2As2:Physical properties from density functional theory calculations

被引：0

作者：

M A Hadi ^{[1
]}

M S Ali ^{[2
]}

S H Naqib ^{[1
]}

A K M A Islam ^{[1
,3
]}

机构：

[1] Department of Physics, University of Rajshahi

[2] Department of Physics, Pabna University of Science and Technology

[3] International Islamic University Chittagong

来源：

Chinese Physics B | 2017年 / 26卷 / 03期

关键词：

new superconductor LaRu2As2; density functional theory(DFT) calculations; mechanical properties; electronic features;

D O I：

暂无

中图分类号：

TM26 [超导体、超导体材料];

学科分类号：

0805 ; 080502 ; 080801 ;

摘要：

In this paper, we perform the density functional theory(DFT)-based calculations by the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2for the first time.The optimized structural parameters are in good agreement with the experimental results. The calculated independent elastic constants ensure the mechanical stability of the compound. The calculated Cauchy pressure, Pugh’s ratio as well as Poisson’s ratio indicate that LaRu2As2should behave as a ductile material. Due to low Debye temperature, LaRu2As2may be used as a thermal barrier coating(TBC) material. The new compound should exhibit metallic nature as its valence bands overlap considerably with the conduction bands. LaRu2As2is expected to be a soft material and easily machinable because of its low hardness value of 6.8 GPa. The multi-band nature is observed in the calculated Fermi surface. A highly anisotropic combination of ionic, covalent and metallic interactions is expected to be in accordance with charge density calculation.

引用

页码：457 / 464

页数：8

共 50 条

[1] New ternary superconducting compound LaRu2As2: Physical properties from density functional theory calculations
Hadi, M. A.
Ali, M. S.
Naqib, S. H.
Islam, A. K. M. A.
CHINESE PHYSICS B, 2017, 26 (03)
[2] Properties of KCo2As2 and alloys with Fe and Ru: Density functional calculations
Singh, D. J.
PHYSICAL REVIEW B, 2009, 79 (17)
[3] INFERRED PHYSICAL-PROPERTIES OF UT2SI2 (T=RU, RH, PD) FROM SPIN-DENSITY FUNCTIONAL CALCULATIONS
SANDRATSKII, LM
KUBLER, J
SOLID STATE COMMUNICATIONS, 1994, 91 (03) : 183 - 186
[4] Electronic and Lattice Vibrational Properties of BaSi2 from Density Functional Theory Calculations
H. Peng
C. L. Wang
J. C. Li
R. Z. Zhang
H. C. Wang
Y. Sun
M. Sheng
Journal of Electronic Materials, 2011, 40 : 620 - 623
[5] Electronic and Lattice Vibrational Properties of BaSi2 from Density Functional Theory Calculations
Peng, H.
Wang, C. L.
Li, J. C.
Zhang, R. Z.
Wang, H. C.
Sun, Y.
Sheng, M.
JOURNAL OF ELECTRONIC MATERIALS, 2011, 40 (05) : 620 - 623
[6] Density functional theory (DFT) calculations of structural, elastic, and thermal properties of Zn3P2 compound
Hammad, T. R.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2024, 38 (18):
[7] Electronic and adsorption properties of 2D materials by density functional theory calculations
Barone, Veronica
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
[8] Spintronic properties of the Ti2CoB Heusler compound by density functional theory
Kervan, Selcuk
Kervan, Nazmiye
SOLID STATE COMMUNICATIONS, 2011, 151 (17) : 1162 - 1164
[9] Structural and electronic properties of SrAl2O4:Eu2+ from density functional theory calculations
Nazarov, M.
Brik, M. G.
Spassky, D.
Tsukerblat, B.
Nazida, A. Nor
Ahmad-Fauzi, M. N.
JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 573 : 6 - 10
[10] Density functional theory calculations on 2-thioxanthine tautomers
Li, BZ
ACTA PHYSICO-CHIMICA SINICA, 2004, 20 (12) : 1455 - 1458

← 1 2 3 4 5 →