Scholarlink

<p>Predicting ferroelectric Curie temperatures (<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(T_c\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>T</mi> <mi>c</mi> </msub> </math></EquationSource> </InlineEquation>) from first principles often underestimates experimental values. We investigated this discrepancy in PbTiO<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(_3\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> using constant-pressure <i>ab initio</i> molecular dynamics and machine learning force fields (MLFFs). Our results indicate the underestimation stems primarily from exchange-correlation functional limitations rather than MLFF inaccuracies. We reveal that short-range MLFFs match experiments through error cancelation, whereas including physical long-range interactions lowers <InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(T_c\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>T</mi> <mi>c</mi> </msub> </math></EquationSource> </InlineEquation>. Consequently, accurate predictions require large simulation cells, explicit long-range interactions, and improved functionals.</p> Graphical abstract <p></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

Disentangling the discrepancy between theoretical and experimental Curie temperatures in ferroelectric PbTiO\(_3\)

  • 期刊论文

  • 发表日期：

    2026年7月6日

查看全文
  • Denan Li,
  • Christian S. Ahart,
  • Shi Liu

摘要

Predicting ferroelectric Curie temperatures ( \(T_c\) T c ) from first principles often underestimates experimental values. We investigated this discrepancy in PbTiO \(_3\) 3 using constant-pressure ab initio molecular dynamics and machine learning force fields (MLFFs). Our results indicate the underestimation stems primarily from exchange-correlation functional limitations rather than MLFF inaccuracies. We reveal that short-range MLFFs match experiments through error cancelation, whereas including physical long-range interactions lowers \(T_c\) T c . Consequently, accurate predictions require large simulation cells, explicit long-range interactions, and improved functionals.

Graphical abstract