<p>The search for conventional superconductors with high transition temperatures (<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\({T}_{c}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>T</mi> </mrow> <mrow> <mi>c</mi> </mrow> </msub> </math></EquationSource> </InlineEquation>) has largely focused on intrinsically metallic compounds. In this work, we explore the potential of intrinsically <i>non-metallic</i> compounds to exhibit high-<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\({T}_{c}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>T</mi> </mrow> <mrow> <mi>c</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> superconductivity under ambient pressure through carrier doping. We identify MgAlFeH<sub>6</sub>, a representative of carrier-doped transition-metal hydrides like Mg<sub>2</sub>FeH<sub>6</sub>, as a promising example with a predicted <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\({T}_{c}\approx 130\,{\rm{K}}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mrow> <mi>T</mi> </mrow> <mrow> <mi>c</mi> </mrow> </msub> <mo>≈</mo> <mn>130</mn> <mspace width="0.25em" /> <mi mathvariant="normal">K</mi> </mrow> </math></EquationSource> </InlineEquation>. We propose that the <i>average projected electron density of states</i> (DOS), defined as the geometric mean of the total and hydrogen-projected DOS at the Fermi level, serves as a simple and computationally inexpensive indicator of high-<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\({T}_{c}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>T</mi> </mrow> <mrow> <mi>c</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> behavior. Notably, the correlation between <InlineEquation ID="IEq5"> <EquationSource Format="TEX">\({T}_{c}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>T</mi> </mrow> <mrow> <mi>c</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> and the average projected DOS is stronger than that between <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\({T}_{c}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>T</mi> </mrow> <mrow> <mi>c</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> and either total DOS or hydrogen-projected DOS. We also highlight the tradeoff between high-<InlineEquation ID="IEq7"> <EquationSource Format="TEX">\({T}_{c}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>T</mi> </mrow> <mrow> <mi>c</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> and dynamic stability, both of which depend on the electron DOS at the Fermi level. Our findings thus expand the pool of potential superconducting materials and offer a practical route for accelerating the discovery of superconductors suitable for real-world applications.</p>

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Prediction of ambient-pressure high-temperature superconductivity in electronically modified transition-metal hydrides

  • Haowei Xu,
  • Olivia Schneble,
  • Rafael Jaramillo,
  • Marek Polański,
  • Ju Li

摘要

The search for conventional superconductors with high transition temperatures ( \({T}_{c}\) T c ) has largely focused on intrinsically metallic compounds. In this work, we explore the potential of intrinsically non-metallic compounds to exhibit high- \({T}_{c}\) T c superconductivity under ambient pressure through carrier doping. We identify MgAlFeH6, a representative of carrier-doped transition-metal hydrides like Mg2FeH6, as a promising example with a predicted \({T}_{c}\approx 130\,{\rm{K}}\) T c 130 K . We propose that the average projected electron density of states (DOS), defined as the geometric mean of the total and hydrogen-projected DOS at the Fermi level, serves as a simple and computationally inexpensive indicator of high- \({T}_{c}\) T c behavior. Notably, the correlation between \({T}_{c}\) T c and the average projected DOS is stronger than that between \({T}_{c}\) T c and either total DOS or hydrogen-projected DOS. We also highlight the tradeoff between high- \({T}_{c}\) T c and dynamic stability, both of which depend on the electron DOS at the Fermi level. Our findings thus expand the pool of potential superconducting materials and offer a practical route for accelerating the discovery of superconductors suitable for real-world applications.