Structural, elastic, electronic properties and Fermi surface for superconducting Mo2GaC in comparison with V2GaC and Nb2GaC from first principles

被引：46

作者：

Shein, I. R. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620990, Russia

来源：

PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS | 2010年 / 470卷 / 13-14期

关键词：

Superconducting Mo2GaC; Related phases V2GaC; Nb2CaC; Ab initio calculations; Electronic properties; Structural properties; Elastic properties; AB-INITIO; SUPERHARD MATERIALS; M(N+1)AX(N) PHASES; ANISOTROPY; COMPOUND; CERAMICS; CRYSTALS; TI2INC; NB2SNC;

D O I：

10.1016/j.physc.2010.04.010

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

First-principles calculations were performed to investigate structural, elastic and electronic properties of the first discovered superconducting nanolaminate MO2GaC in comparison with isostructural Ga-containing phases V2GaC and Nb2GaC. As a result, the optimized lattice parameters, independent elastic constants, bulk moduli, compressibility, shear moduli, Young's moduli and Poisson's ratio were evaluated. Besides, electronic bands, densities of states (DOS), total and site-projected I-decomposed DOS at the Fermi level, as well as the shapes of the Fermi surfaces for these Ga-containing nanolarninates were obtained and analyzed in comparison with the available theoretical and experimental data. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：533 / 537

页数：5

共 40 条

[1] The MN+1AXN phases:: A new class of solids;: Thermodynamically stable nanolaminates [J].

Barsoum, MW .

PROGRESS IN SOLID STATE CHEMISTRY, 2000, 28 (1-4) :201-281

[2]

Blaha P., 2001, CALCULATING CRYST PR, V60

[3] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[4]

Born M., 1956, Theory of crystal lattices

[5] Superconductivity in the hexagonal-layered nanolaminates Ti2InC compound [J].

Bortolozo, A. D. ;

Sant'Anna, O. H. ;

dos Santos, C. A. M. ;

Machado, A. J. S. .

SOLID STATE COMMUNICATIONS, 2007, 144 (10-11) :419-421

[6] Superconductivity in the Nb2SnC compound [J].

Bortolozo, A. D. ;

Sant'Anna, O. H. ;

da Luz, M. S. ;

dos Santos, C. A. M. ;

Pereira, A. S. ;

Trentin, K. S. ;

Machado, A. J. S. .

SOLID STATE COMMUNICATIONS, 2006, 139 (02) :57-59

[7] Superconductivity in Nb2InC [J].

Bortolozo, A. D. ;

Fisk, Z. ;

Sant'Anna, O. H. ;

dos Santos, C. A. M. ;

Machado, A. J. S. .

PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS, 2009, 469 (7-8) :256-258

[8] Prediction study of structural and elastic properties under the pressure effect of M2GaC (M=Ti,V,Nb,Ta) [J].

Bouhemadou, A. ;

Khenata, R. .

JOURNAL OF APPLIED PHYSICS, 2007, 102 (04)

[9] A comprehensive survey of M2AX phase elastic properties [J].

Cover, M. F. ;

Warschkow, O. ;

Bilek, M. M. M. ;

McKenize, D. R. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (30)

[10] The Mn+1AXn phases: Materials science and thin-film processing [J].

Eklund, Per ;

Beckers, Manfred ;

Jansson, Ulf ;

Hogberg, Hans ;

Hultman, Lars .

THIN SOLID FILMS, 2010, 518 (08) :1851-1878

← 1 2 3 4 →