Electronic, Elastic, and Vibrational Properties of ZrBeSi via First Principles

Zhao, Xudong; Wang, Yong; Zhao, Lei; Lv, Zhen‐Long; Wang, Haiyan

doi:10.1002/pssb.201900118

Cited by 3 publications

(1 citation statement)

References 27 publications

(25 reference statements)

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“…It was only in recent years that it has captured the interest of researchers. Specifically, Zhang et al [ 34 ] investigated the electronic, elastic, and vibrational properties of ZrBeSi in 2019, and in 2020, Matar et al [ 32 ] conducted a study on its electronic properties. Moreover, the current state of research on the theoretical framework and potential applications of ZrBeSi crystal under high‐pressure conditions remains deficient.…”

Section: Introductionmentioning

confidence: 99%

Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure

2023

Physica Status Solidi (b)

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Through a rigorous application of first‐principles simulations, it is endeavored to provide a systematic examination of how the crystal structure, electronic structure, density of states, optical properties, and superconducting transition temperature of ZrBeSi are influenced by variations in pressure. The research has shown that pressure can alter the electronic structure and density of states, with a tendency for expansion toward higher energy regions as pressure increases. By manipulating the pressure, both the absorption coefficient and energy loss are sensitive to pressure and exhibit sharp absorption and loss peaks in the UV wavelength region. In addition to the above, the effects of electron–phonon coupling are taken into account and further investigations of the superconducting transition temperature , which is found to be 0.564 K at 0 GPa, are subsequently delved into. Additionally, there exists a quadratic attenuation relationship between the temperature and pressure. Further studies reveal that the decrease of with increasing pressure is a result of the combined effects of the gradual increase in the phonon density of states’ frequency and the flattening of the density of states near the Fermi level. The findings of this study contribute to the understanding of the impact of pressure on the physical properties of materials.

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Section: Introductionmentioning

confidence: 99%

Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure

2023

Physica Status Solidi (b)

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Press dependent electronic structure and optical property of Ba2Mg(PO4)2:Eu2+

Xie

Cui

She

et al. 2021

Journal of Alloys and Compounds

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Electronic and transport properties of semimetal ZrBeSi crystal: a first-principles study

Li¹,

Zhang²,

Zeng³

et al. 2022

J. Phys.: Condens. Matter

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In recent years, semimetals have aroused people's research interest. Here, we systematically study phonon and electronic transport properties of the ZrBeSi with semimetal character by using the first-principles calculations together with the Boltzmann transport theory. Calculated lattice thermal conductivities of the ZrBeSi along a and c axes are 31.3 W/m· K and 56.0 W/m· K at room temperature, respectively, which are larger than the most semiconductors and semimetals. By comparing with other semimetals, we find that the larger lattice thermal conductivity of ZrBeSi is due to its smaller Grüneisen parameter, which indicates the weaker phonon scattering. Main contributions to the lattice thermal conductivities along a and c axis come from the acoustic branches, and conversely, the contributions of optical branches are very small. In addition, we calculate the Seebeck coefficient and the electron thermal conductivity of ZrBeSi based on the relaxation time approximation. The electronic transport properties of ZrBeSi exhibit strong anisotropy in both a and b directions. Calculated electronic thermal conductivities of pristine ZrBeSi along a and c axes are 8.8 W/m· K and 9.7 W/m· K at room temperature, respectively. Furthermore, we also obtain the figure of merit (ZT) on the basis of phonon and electron transport. The obtained ZT along c axis reaches a maximum of 0.11 at 900 K, demonstrating that ZrBeSi has a general ZT, but it has good heat conduction ability. Our research will help to understand the transport properties of semimetals and expand the application of semimetals to heat conduction devices. At the same time, it also provides some reference for the future experimental work.

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Electronic, Elastic, and Vibrational Properties of ZrBeSi via First Principles

Cited by 3 publications

References 27 publications

Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure

Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure

Press dependent electronic structure and optical property of Ba2Mg(PO4)2:Eu2+

Electronic and transport properties of semimetal ZrBeSi crystal: a first-principles study

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