Intrinsically ultralow lattice thermal conductivity and giant thermoelectric effect in Ag-based intercalated layered crystalline solids

Yuan, Junpeng; Li, Min; Wang, Hui

doi:10.1103/physrevb.109.235202

Phys. Rev. B

2024

DOI: 10.1103/physrevb.109.235202

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Intrinsically ultralow lattice thermal conductivity and giant thermoelectric effect in Ag-based intercalated layered crystalline solids

Junpeng Yuan,

Min Li,

Hui Wang

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Cited by 6 publications

References 55 publications

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High‐throughput calculation of large spin Hall conductivity in heavy‐metal‐based antiperovskite compounds

Xu,

Lv,

Wang

et al. 2024

Materials Genome Engineering Advances

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Spin Hall effect (SHE) provides a promising solution to the realization of advantageous functionalities for spin‐based recording and information processing. In this work, we conduct high‐throughput calculations on the spin Hall conductivity (SHC) of antiperovskite compounds with the composition ZXM3, where Z is a nonmetal, X is a metal, and M is a platinum group metal. From an initial database over 4500 structures, we screen 295 structurally stable compounds and identify 24 compounds with intrinsic SHC exceeding 500 (ℏ/e) (Ω⁻1 cm⁻1). We reveal a strong dependence of SHC on spin‐orbit coupling‐induced energy splitting near the Fermi level. In addition, SHCs can be regulated through proper doping of electrons or holes. The present work establishes high‐throughput database of SHC in antiperovskites which is crucial for designing future electric and spintronic devices.

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High‐throughput calculation of large spin Hall conductivity in heavy‐metal‐based antiperovskite compounds

Xu,

Lv,

Wang

et al. 2024

Materials Genome Engineering Advances

View full text Add to dashboard Cite

show abstract

An extensive investigation of structural, electronic, and optical properties of inorganic perovskite Ca3AsCl3 for photovoltaic and optoelectronic applications: A first-principles approach using Quantum ATK tool

Mishra,

Chahar,

Sharma

2024

Solid State Communications

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Large magnetocaloric refrigeration performance near room temperature in monolayer transition metal dihalides

Xie,

Xu,

et al. 2024

Applied Physics Letters

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Magnetocaloric effect (MCE) exhibits highly efficient and ecological cooling abilities for solid-state refrigeration in contrast to traditional vapor-compression refrigeration. Successive emerging two-dimensional (2D) magnetic materials provide a fertile platform for exploring low-dimensional MCE systems. Here, we focus on a series of 2D transition metal dihalides MX2 (M = Fe, Ru, Os; X = Cl, Br) to explore the maximum isothermal magnetic entropy change (−ΔSmagmax) and adiabatic temperature change (ΔTadmax) under external magnetic field. It is found that FeCl2, FeBr2, and RuCl2 have intrinsically sizable −ΔSmagmax, ΔTadmax, and high thermal conductivity near room temperature, demonstrating superior comprehensive refrigeration performance in comparison with other 2D magnets. It is revealed that strong nearest-neighbor ferromagnetic exchange interaction plays a decisive role in −ΔSmagmax, and the high lattice thermal conductivities of FeCl2 and RuCl2 are attributed to the longer phonon lifetime and larger group velocity of low-frequency acoustic branch. Moreover, moderate strain and carriers doping are able to effectively regulate Curie temperature and magnetocrystalline anisotropy energy and correspondingly enhance −ΔSmagmax. The present work provides important insights for the exploration of 2D magnets for magnetocaloric refrigeration near room temperature.

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Intrinsically ultralow lattice thermal conductivity and giant thermoelectric effect in Ag-based intercalated layered crystalline solids

Cited by 6 publications

References 55 publications

High‐throughput calculation of large spin Hall conductivity in heavy‐metal‐based antiperovskite compounds

High‐throughput calculation of large spin Hall conductivity in heavy‐metal‐based antiperovskite compounds

An extensive investigation of structural, electronic, and optical properties of inorganic perovskite Ca3AsCl3 for photovoltaic and optoelectronic applications: A first-principles approach using Quantum ATK tool

Large magnetocaloric refrigeration performance near room temperature in monolayer transition metal dihalides

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