Scholarlink

<p>Understanding and controlling phonon dynamics in ferroelectrics are central to realizing room-temperature quantum technologies such as quantum sensors, quantum memories, and phonon-mediated qubits. However, identifying the optimal combination of material, temperature, and external-field conditions that enable long-lived coherent phonon modes remains a persistent challenge. In this work, we present a scalable hybrid theoretical–computational framework for calculating and analyzing inelastic neutron scattering (INS) spectra in defect-containing ferroelectrics under applied electric fields. The framework unifies the Green’s-function formalism for phonon dynamics with first-principles DFPT calculations and OCLIMAX-based simulations, producing a physically rigorous yet computationally efficient approach to capture temperature-, defect-, and field-dependent lattice excitations. The hybrid model reproduces full DFPT + OCLIMAX results for BaTiO<sub>3</sub> across six crystallographic phases (100–600&#xa0;K) while achieving orders-of-magnitude computational acceleration. Building upon this foundation, we introduce a screening model that employs an empirically parameterized damping relation and merit function to evaluate phonon coherence lifetimes under varying conditions. This enables high-throughput identification of defect–temperature–field combinations that optimize quantum coherence in ferroelectric systems. The resulting framework transforms INS analysis from a purely diagnostic tool into a predictive and screening-capable methodology for accelerating the discovery and design of quantum-functional ferroelectrics.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

A scalable hybrid theoretical–computational framework for inelastic neutron scattering in defect ferroelectrics and its application to quantum-coherence material screening

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年4月30日

查看全文
  • Syed Moid

摘要

Understanding and controlling phonon dynamics in ferroelectrics are central to realizing room-temperature quantum technologies such as quantum sensors, quantum memories, and phonon-mediated qubits. However, identifying the optimal combination of material, temperature, and external-field conditions that enable long-lived coherent phonon modes remains a persistent challenge. In this work, we present a scalable hybrid theoretical–computational framework for calculating and analyzing inelastic neutron scattering (INS) spectra in defect-containing ferroelectrics under applied electric fields. The framework unifies the Green’s-function formalism for phonon dynamics with first-principles DFPT calculations and OCLIMAX-based simulations, producing a physically rigorous yet computationally efficient approach to capture temperature-, defect-, and field-dependent lattice excitations. The hybrid model reproduces full DFPT + OCLIMAX results for BaTiO3 across six crystallographic phases (100–600 K) while achieving orders-of-magnitude computational acceleration. Building upon this foundation, we introduce a screening model that employs an empirically parameterized damping relation and merit function to evaluate phonon coherence lifetimes under varying conditions. This enables high-throughput identification of defect–temperature–field combinations that optimize quantum coherence in ferroelectric systems. The resulting framework transforms INS analysis from a purely diagnostic tool into a predictive and screening-capable methodology for accelerating the discovery and design of quantum-functional ferroelectrics.