An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc2AlC MAX compound

被引：47

作者：

Ali, M. A. ^{[1
]}

Nasir, M. T. ^{[4
]}

Khatun, M. R. ^{[2
]}

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

Naqib, S. H. ^{[2
]}

机构：

[1] Chittagong Univ Engn & Technol, Dept Phys, Chittagong 4349, Bangladesh

[2] Rajshahi Univ, Dept Phys, Rajshahi 6205, Bangladesh

[3] Int Islamic Univ Chittagong, 154-A Coll Rd, Chittagong, Bangladesh

[4] Bangladesh Army Univ Sci & Technol, Dept Arts & Sci, Saidpur 5310, Nilphamari, Bangladesh

来源：

CHINESE PHYSICS B | 2016年 / 25卷 / 10期

关键词：

MAX compound; phonon dispersion; thermodynamical properties; optical properties; ELECTRONIC-STRUCTURE; ELASTIC PROPERTIES; 1ST-PRINCIPLES; SC(2)AC; AL; GA;

D O I：

10.1088/1674-1056/25/10/103102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (C-v) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector.

引用

页数：6

共 19 条

[11] AB-INITIO CALCULATION OF THE THERMODYNAMIC PROPERTIES AND ATOMIC TEMPERATURE FACTORS OF SIO2 ALPHA-QUARTZ AND STISHOVITE [J].

LEE, C ;

GONZE, X .

PHYSICAL REVIEW B, 1995, 51 (13) :8610-8613

[12] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[13] Electronic structure of Sc2AC (A = Al, Ga, In, Tl) [J].

Music, D ;

Sun, ZM ;

Schneider, JM .

SOLID STATE COMMUNICATIONS, 2005, 133 (06) :381-383

[14] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS [J].

PAYNE, MC ;

TETER, MP ;

ALLAN, DC ;

ARIAS, TA ;

JOANNOPOULOS, JD .

REVIEWS OF MODERN PHYSICS, 1992, 64 (04) :1045-1097

[15]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[16]

Petit A., 1819, Annales de Chimie et de Physique, V10, P395

[17] Variational density-functional perturbation theory for dielectrics and lattice dynamics [J].

Refson, K ;

Tulip, PR ;

Clark, SJ .

PHYSICAL REVIEW B, 2006, 73 (15)

[18] First-principles simulation: ideas, illustrations and the CASTEP code [J].

Segall, MD ;

Lindan, PJD ;

Probert, MJ ;

Pickard, CJ ;

Hasnip, PJ ;

Clark, SJ ;

Payne, MC .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2717-2744

[19] Full-relativistic calculation of electronic structure of Zr2AlC and Zr2AlN [J].

Yakoubi, A. ;

Beldi, L. ;

Bouhafs, B. ;

Ferhat, A. ;

Ruterana, P. .

SOLID STATE COMMUNICATIONS, 2006, 139 (09) :485-489

← 1 2 →