Some properties of LiInSi half-Heusler alloy via density functional theory

Doğan, Emel Kilit; Gülebağlan, Sinem Erden

doi:10.1007/s12034-021-02499-y

Cited by 19 publications

(2 citation statements)

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“…The derivative of the Bulk modulus is small when the Bulk modulus is high. The values of structural properties are compatible with our previous studies Gulebaglan, 2021a and. Then, the electronic band structure was investigated for the Li2TlIn compound to examine its electronic properties, and the energy band diagram for the Li2TlIn compound is given in Figure 2.…”

Section: Resultssupporting

confidence: 82%

“…In addition, compounds and alloys containing lithium (Li) -thallium (Tl) or lithium (Li) -indium (In) in their structure have been the subject of research. Dogan & Gulebaglan (2021a) analyzed and declared the electronic, elastic and dynamic properties of LiInSi crystal using DFT. Pauly et al (1968) investigated the structures of Li2CuTl, Li2AgTl and Li2AuTl alloys experimentally.…”

Section: Introductionmentioning

confidence: 99%

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Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

AYDIN

Doğan

2022

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Structural, electronic, elastic and dynamic properties of Li2TlIn were studied for the ground state (i. e. P = 0 kbar) and under pressure value of 4.53 kbar, using Density Functional Theory (DFT). The electronic band and density of states (DOS) calculations reveal that Li2TlIn crystal is in a metallic structure. Focusing on the elastic properties has shown that this compound is a ductile and mechanically stable material for both ground state and under pressure of 4.53 kbar. In addition, the phonon dispersion curve and the phonon DOS were obtained by density functional perturbation theory. Li2TlIn has negative frequency values both in the phonon distribution curve and phonon DOS graphs which indicate that Li2TlIn compound is dynamically unstable in the ground state. However, our results show that, when a pressure of 4.53 kbar is applied, the Li2TlIn crystal becomes dynamically stable.

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Section: Resultssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%