Jiong Yang
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View article: Structural chemistry guided revelation of superior thermally insulative TeI4
Structural chemistry guided revelation of superior thermally insulative TeI4 Open
As the cornerstone of structural chemistry, the elemental compositions and spatial arrangements of atoms determine the functionalities of compounds. This principle is fully epitomized by ‘magic’ angle materials, where the lattice twisting …
View article: Crystal structure prediction based on diffusion model and graph network optimization
Crystal structure prediction based on diffusion model and graph network optimization Open
Accurately and quickly predicting the crystal structure of unknown materials can greatly promote the progress of discovering new materials. However, stable crystal structures only exist in designs with the lowest global energy, which makes…
View article: Global universal scaling and ultrasmall parameterization in machine-learning interatomic potentials with superlinearity
Global universal scaling and ultrasmall parameterization in machine-learning interatomic potentials with superlinearity Open
Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design and simulations. However, those current models of machine-learning interatomic pote…
View article: Cross-scale backscattered-electron imaging and its application in revealing the microstructure-property relations
Cross-scale backscattered-electron imaging and its application in revealing the microstructure-property relations Open
Scanning electron microscopy (SEM) has been widely utilized in the field of materials science due to its significant advantages, such as large depth of field, wide field of view, and excellent stereoscopic imaging. However, at high magnifi…
View article: Automated production of batched unclonable micro-patterns anti-counterfeiting labels with strong robustness and rapid recognition speed
Automated production of batched unclonable micro-patterns anti-counterfeiting labels with strong robustness and rapid recognition speed Open
Anti-counterfeiting technologies are indeed crucial for information security and protecting product authenticity. Traditional anti-counterfeiting methods have their limitations due to their clonable nature. Exploring new technologies, part…
View article: Significant temperature tunability of the band gap in two-dimensional materials
Significant temperature tunability of the band gap in two-dimensional materials Open
Two-dimensional (2D) materials have great attentions due to their novel physical and chemical properties. The band gap Eg plays a significant role in influencing their applications, which can be changed by the temperature. In this work, ta…
View article: Extremely low lattice thermal conductivity in light-element solid materials
Extremely low lattice thermal conductivity in light-element solid materials Open
Lattice thermal conductivity (κl) is of great importance in basic sciences and in energy conversion applications. However, low-κl crystalline materials have only been obtained from heavy elements, which typically exhibit poor stability and…
View article: Ultralow Lattice Thermal Conductivity and Large Glass‐Like Contribution in Cs<sub>3</sub>Bi<sub>2</sub>I<sub>6</sub>Cl<sub>3</sub>: Rattling Atoms and <i>p</i>‐Band Electrons Driven Dynamic Rotation
Ultralow Lattice Thermal Conductivity and Large Glass‐Like Contribution in Cs<sub>3</sub>Bi<sub>2</sub>I<sub>6</sub>Cl<sub>3</sub>: Rattling Atoms and <i>p</i>‐Band Electrons Driven Dynamic Rotation Open
Understanding the origin of ultralow lattice thermal conductivity κ L of halide perovskites is of great significance in the energy conversion field. The soft phonon modes and the large anharmonicity corresponding to the dynamic rotation of…
View article: Uncovering the phonon spectra and lattice dynamics of plastically deformable InSe van der Waals crystals
Uncovering the phonon spectra and lattice dynamics of plastically deformable InSe van der Waals crystals Open
Stacking two-dimensional (2D) van der Waals (vdW) materials in a layered bulk structure provides an appealing platform for the emergence of exotic physical properties. As a vdW crystal with exceptional plasticity, InSe offers the opportuni…
View article: Screening of half-Heuslers with temperature-induced band convergence and enhanced thermoelectric properties
Screening of half-Heuslers with temperature-induced band convergence and enhanced thermoelectric properties Open
Enhancing band convergence is an effective way to optimize the thermoelectric (TE) properties of materials. However, the temperature-induced band renormalization is commonly ignored. By employing the recently-developed electron-phonon reno…
View article: The role of lattice thermal conductivity suppression by dopants from a holistic perspective
The role of lattice thermal conductivity suppression by dopants from a holistic perspective Open
Dopants play an important role in improving electrical and thermal transport. In the traditional perspective, a dopant suppresses lattice thermal conductivity kL by adding point defect (PD) scattering term to the phonon relaxation time, wh…
View article: A multi-objective, multi-interpretable machine learning demonstration verified by domain knowledge for ductile thermoelectric materials
A multi-objective, multi-interpretable machine learning demonstration verified by domain knowledge for ductile thermoelectric materials Open
Multi-objective machine learning (ML) methods are widely used in the field of materials because material optimizations are always multi-objective. Traditional multi-objective optimization methods mainly use a combination of hierarchical si…
View article: Manipulating Hetero‐Nanowire Films for Flexible and Multifunctional Thermoelectric Devices
Manipulating Hetero‐Nanowire Films for Flexible and Multifunctional Thermoelectric Devices Open
Flexible thermoelectric devices hold significant promise in wearable electronics owing to their capacity for green energy generation, temperature sensing, and comfortable wear. However, the simultaneous achievement of excellent multifuncti…
View article: Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys
Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys Open
GeTe exhibits excellent p-type medium-temperature thermoelectric properties with low toxicity and good mechanical characteristics, making it highly promising for development in the thermoelectric field. However, GeTe is prone to producing …
View article: The MatHub‐3d first‐principles repository and the applications on thermoelectrics
The MatHub‐3d first‐principles repository and the applications on thermoelectrics Open
Following the Materials Genome Initiative project, materials research has embarked a new research paradigm centered around material repositories, significantly accelerating the discovery of novel materials, such as thermoelectrics. Thermoe…
View article: A Fault Detection Method for Electric Vehicle Battery System Based on Bayesian Optimization SVDD Considering a Few Faulty Samples
A Fault Detection Method for Electric Vehicle Battery System Based on Bayesian Optimization SVDD Considering a Few Faulty Samples Open
Accurate and reliable fault detection is essential for the safe operation of electric vehicles.Support vector data description (SVDD) has been widely used in the field of fault detection.However, constructing the hypersphere boundary only …
View article: HH130: a standardized database of machine learning interatomic potentials, datasets, and its applications in the thermal transport of half-Heusler thermoelectrics
HH130: a standardized database of machine learning interatomic potentials, datasets, and its applications in the thermal transport of half-Heusler thermoelectrics Open
The HH130, a standardized machine-learning interatomic potential database for 130 half-Heusler compounds. The lattice thermal conductivities considering both three and four phonon interactions for the half-Heuslers have been studied by usi…
View article: CCDC 2206695: Experimental Crystal Structure Determination
CCDC 2206695: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: High-throughput deformation potential and electrical transport calculations
High-throughput deformation potential and electrical transport calculations Open
The deformation potential plays an important role in electrical transport properties, but in the context of high-throughput searches requires a consistent and readily computable reference level. Here, we design a high-throughput method for…
View article: Decreasing the Carrier Concentration of ZrNiSn: An Opposite Way to the Best N‐Type Half‐Heusler Thermoelectrics
Decreasing the Carrier Concentration of ZrNiSn: An Opposite Way to the Best N‐Type Half‐Heusler Thermoelectrics Open
N‐type ZrNiSn‐based alloys reach a record thermoelectric figure of merit zT ≈1.2 by increasing the carrier concentration to 4–5 × 10 20 cm −3 . In this work, It is reported that a comparable zT can also be realized in trace Ru‐doped ZrNiSn…
View article: High-throughput deformation potential and electrical transport calculations
High-throughput deformation potential and electrical transport calculations Open
Deformation potential plays an important role in electrical transport properties. Here, we design a high-throughput method for calculating deformation potential for semiconductors in MatHub-3d database. The deformation potential in this wo…
View article: Bose-Einstein condensation of a two-magnon bound state in a spin-one triangular lattice
Bose-Einstein condensation of a two-magnon bound state in a spin-one triangular lattice Open
In ordered magnets, the elementary excitations are spin waves (magnons), which obey Bose-Einstein statistics. Similarly to Cooper pairs in superconductors, magnons can be paired into bound states under attractive interactions. The Zeeman c…
View article: High-throughput screening giant bulk spin-split materials
High-throughput screening giant bulk spin-split materials Open
Current-induced spin polarization or electric-field-controlled energy splitting shows great potential in the application of spintronic devices, such as spin–orbit torque devices, spin transistors, and so on. These mechanisms are often foun…
View article: Weak electron-phonon renormalization effect caused by the counteraction of the different phonon vibration modes in FeS<sub>2</sub>
Weak electron-phonon renormalization effect caused by the counteraction of the different phonon vibration modes in FeS<sub>2</sub> Open
Fluctuations on operating temperatures of solar cells may change the electronic structures of absorption layer materials, which will have a profound influence on the photoelectric conversion efficiency. Based on the electron-phonon renorma…
View article: Giant phonon softening and avoided crossing in aliovalence-doped heavy-band thermoelectrics
Giant phonon softening and avoided crossing in aliovalence-doped heavy-band thermoelectrics Open
Aliovalent doping has been adopted to optimize the electrical properties of semiconductors, while its impact on the phonon structure and propagation is seldom paid proper attention to. This work reveals that aliovalent doping can be much m…