Topological phonons and low lattice thermal conductivity of Li2CaX (X = Sn and Pb) type Heusler compounds

被引：2

作者：

Sharma, Vineet Kumar ^{[1
]}

Kanchana, V. ^{[1
]}

Gupta, Mayanak K. ^{[2
,3
]}

Mittal, Ranjan ^{[2
,3
]}

机构：

[1] Indian Inst Technol Hyderabad, Dept Phys, Sangareddy 502285, Telangana, India

[2] Bhabha Atom Res Ctr Trombay, Solid state Phys Div, Mumbai 400085, India

[3] Homi Bhabha Natl Inst, Mumbai 400094, India

来源：

MATERIALS TODAY COMMUNICATIONS | 2023年 / 35卷

关键词：

Topological phonons; Lattice thermal conductivity; Thermoelectric figure of merit; TOTAL-ENERGY CALCULATIONS; THERMOELECTRIC PROPERTIES; EFFICIENCY; SCHEMES; BULK; GE;

D O I：

10.1016/j.mtcomm.2023.106289

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The topological phonons, electronic structure, and transport properties of Li2CaX (X = Sn and Pb) have been investigated using first-principles. Topological phononic states are facilitated by Dirac-like band crossings observed in optical phonon branches, which are ensured by calculated surface states in the (001) plane. Li2CaPb has very low lattice thermal conductivity(��), as evidenced by shorter phonon lifetime, acoustic phonon mode dispersion, and low Debye temperature. The value of ��is low at high temperatures due to Dirac-like crossings in optical phonon branches exhibiting non-trivial topological properties. The inclusion of hybrid functional transits Li2CaPb into an indirect bandgap semiconductor. Li2CaPb has a figure of merit of 0.15 for holes and 0.2 for electrons at 500 K. Topological phonons combined with promising transport features in Li2CaX (X = Sn and Pb) may be desirable for future device applications.

引用

页数：7

共 55 条

[31]

Parr R G., 1995, Density-Functional Theory of Atoms and Molecules, P5, DOI [10.1002/QUA.560470107, 10.1093/oso/9780195092769.001.0001]

[32] Investigation of Full-Heusler compound Mn 2 MgGe for magnetism, spintronics and thermoelectric applications: DFT study [J].

Patel, Pratik D. ;

Pandya, Jalaja B. ;

Shinde, Satyam M. ;

Gupta, Sanjay D. ;

Narayan, Som ;

Jha, Prafulla K. .

COMPUTATIONAL CONDENSED MATTER, 2020, 23

[33] A promising thermoelectric response of fully compensated ferrimagnetic spin gapless semiconducting Heusler alloy Zr2MnAl at high temperature: DFT study [J].

Patel, Pratik D. ;

Shinde, Satyam M. ;

Gupta, Sanjay D. ;

Jha, Prafulla K. .

MATERIALS RESEARCH EXPRESS, 2019, 6 (07)

[34] Investigation of Structural and Elastic Stability, Electronic, Magnetic, Thermoelectric, Lattice-Dynamical and Thermodynamical Properties of Spin Gapless Semiconducting Heusler Alloy Zr2MnIn Using DFT Approach [J].

Patel, Pratik D. ;

Shinde, Satyam ;

Gupta, Sanjay D. ;

Jha, Prafulla K. .

JOURNAL OF ELECTRONIC MATERIALS, 2019, 48 (03) :1634-1642

[35]

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

[36] RELATIONS BETWEEN THE ELASTIC MODULI AND THE PLASTIC PROPERTIES OF POLYCRYSTALLINE PURE METALS [J].

PUGH, SF .

PHILOSOPHICAL MAGAZINE, 1954, 45 (367) :823-843

[37] A potential full Heusler thermoelectric material CO2ZrZ (Z=Al, Si, Ga and Sn) in low temperature: An Ab-initio investigation [J].

Remil, G. ;

Zitouni, A. ;

Bouadjemi, B. ;

Houari, M. ;

Abbad, A. ;

Benstaali, W. ;

Cherid, S. ;

Matougui, M. ;

Lantri, T. ;

Bentata, S. .

SOLID STATE COMMUNICATIONS, 2021, 336

[38] HIGHLY CONVERGENT SCHEMES FOR THE CALCULATION OF BULK AND SURFACE GREEN-FUNCTIONS [J].

SANCHO, MPL ;

SANCHO, JML ;

RUBIO, J .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1985, 15 (04) :851-858

[39] Recent Developments in Semiconductor Thermoelectric Physics and Materials [J].

Shakouri, Ali .

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 41, 2011, 41 :399-431

[40] Two functionals approach in DFT for the prediction of thermoelectric properties of Fe2ScX (X = P, As, Sb) full-Heusler compounds [J].

Shastri, Shivprasad S. ;

Pandey, Sudhir K. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2019, 31 (43)

← 1 2 3 4 5 6 →