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11 papers · 2 filters
CrystalFlow: A Flow-Based Generative Model for Crystalline Materials
Xiaoshan Luo, Zhenyu Wang, Qingchang Wang +4
Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approac…
Theory of polarization-switchable electrical conductivity anisotropy in nonpolar semiconductors
Hong Jian Zhao, Yanchao Wang, Laurent Bellaiche +1
The anisotropic propagation of particles is a fundamental transport phenomenon in solid state physics. As for crystalline semiconductors, the anisotropic charge transport opens nov…
Bidirectional Optimization onto Thermoelectric Performance via Hydrostatic-Pressure in Chalcopyrite AgXTe2 (X=In, Ga)
Siqi Guo, Jincheng Yue, Jiongzhi Zheng +5
Pressure tuning has emerged as a powerful strategy for manipulating the thermoelectric properties of materials by inducing structural and electronic modifications. Herein, we syste…
Semiconducting Electrides Derived From Sodalite: A First-principles Study
Chang Liu, Mahfuza Mukta, Byungkyun Kang +1
Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for…
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
Zhandos A. Moldabekov, Xuecheng Shao, Michele Pavanello +2
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction o…
Anomalous Hall effect from nonlinear magnetoelectric coupling
Longju Yu, Hong Jian Zhao, Yurong Yang +2
The anomalous Hall effect (AHE) is a topology-related transport phenomenon being of potential interest in spintronics, because this effect enables the efficient probe of magnetic o…