Computational studies on magnetism and ferroelectricity

Xu, Ke; Feng, Junsheng; Xiang, Hongjun

doi:10.1088/1674-1056/ac7b1b

Cited by 5 publications

(3 citation statements)

References 100 publications

(197 reference statements)

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“…, 其中不再满足原胞的周期性边界条件, 我们称其为磁周期性边界条件(MPBC) [112] . 该定理说明波函数在磁场下的平移会带来一个依赖于规范的相位, 这是磁平移对称性的体现 [114,115] . 同时可注意到, 密度即波函数的模方仍然是周期的, 与零场情况相同.…”

Section: 含磁矢势的周期性体系计算unclassified

First-principles calculation method for periodic system under external electromagnetic field

Lü,

Chen,

Xie

et al. 2023

Acta Phys. Sin.

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The exploration of electromagnetic field influences on material characteristics remains a pivotal concern within scientific investigations. Nonetheless, in the realm of computational condensed matter physics, traditional density functional theory's extrapolation to scenarios inclusive of external electromagentic fields poses considerable challenges. These issues largely stem from the disruption of translational symmetry by external fields inherent in periodic systems, rendering Bloch's theorem inoperative. Consequently, the employment of first-principles methodologies in calculating material properties in the presence of external fields becomes an intricate task, especially in circumstances where the external field cannot be approximated as a minor perturbation. Over the past two decades, a significant number of scholars within the field of computational condensed matter physics have dedicated their work towards the formulation and refinement of first-principles computational methodologies adept at handling periodic systems subjected to finite external fields. This paper endeavors to systematically recapitulate these theoretical methodologies and their application across a broad spectrum including, but not limited to, ferroelectric, piezoelectric, ferromagnetic, and multiferroic domains. In the initial segment of this paper, we provide a succinct exposition on modern theory of polarization and delineate the process of constructing two methodologies for computations in finite electric fields predicated on this theory in conjunction with density functional theory. The succeeding segment delves into the integration of external magnetic fields into density functional theory and examines the accompanying computational procedures alongside the challenges they present. In the third segment, we firstly reflect on the first-principles effective Hamiltonian method, prevalent in the study of magnetic, ferroelectric and multiferroic systems, along with its adaptations for situations involving external fields. Concluding the paper, we introduce the exciting developments in constructing effective Hamiltonian models using neural network methods from machine learning, and their extensions under consideration of external fields.

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Section: 含磁矢势的周期性体系计算unclassified

First-principles calculation method for periodic system under external electromagnetic field

Lü,

Chen,

Xie

et al. 2023

Acta Phys. Sin.

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“…16−18 It was found that the self-closing pore temperature was influenced by the SEI film formation and the composition of the raw material. 19 Oppositely, Celgard 2400 showed a shrinkage dimension in the longitudinal direction at 140 °C owing to its uniaxial tensile molding. 20 However, it appeared as a transparent gel at 180 °C and corresponded to the endothermic peak at 161 °C (Figure 2c), thus resulting in a short circuit.…”

Section: ■ Introductionmentioning

confidence: 99%

SIS-Based Electrostatic Spinning High-Safety Lithium-Ion Battery Separators

Tang,

Lei,

et al. 2023

Langmuir

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As an important component, the properties of separators directly affect the capacity, life, and safety performance of lithium-ion batteries (LIBs). The high thermal stability and safety application value of the thermoplastic elastomer poly(styrene-b-isoprene-b-styrene) block copolymer (SIS) with different block ratios were explored to enhance the thermal stability and mechanical strength of the cross-linked polyacrylonitrile (PAN) membranes by vulcanization cross-linking and heat treatment. Among these membranes, the sample named the S/PAN/SIS-4019 separator was confirmed to be a self-closing separator that can cope with the thermal runaway, attributing to the continued fusion of the SIS soft and hard segments in the cross-linked structure under high-temperature heat treatment. Moreover, the tensile strength of S/PAN/SIS-4019 separator increased to 17.49 MPa, which was better than that of Celgard 2400, PAN, and other inlay separators. Using S/PAN/SIS-4019 as a battery separator, lithium-ion batteries showed a superior electrochemical performance compared to the usage of Celgard 2400. Owing to the stable pore structure and thermally protected self-shutdown mechanism, the overall properties of the obtained cross-linked separator were improved in terms of higher thermal stability, high ionic conductivity, and electrochemical properties.

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“…In particular, a new first principles method is presented for computing the linear magnetoelectric coupling tensor without applying an external field. [3] Du and Wang present recent progress in magnetic skyrmions, from both theoretical and experimental aspects, with an outlook of the fundamental challenges in device applications in spintronics. [4] In experimental condensed matter physics, Li et al present an overview of recent scan-ning tunneling microscopy (STM) studies on the Majorana zero modes in iron-based superconductors.…”

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confidence: 99%