First-principles calculation II

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Other Title
  • 第一原理計算法Ⅱ
  • 基礎講座 基礎編 分子シミュレーションの基礎と応用 第一原理計算法(2)計算機ナノマテリアルデザイン
  • キソ コウザ キソヘン ブンシ シミュレーション ノ キソ ト オウヨウ ダイイチ ゲンリ ケイサンホウ 2 ケイサンキ ナノマテリアル デザイン
  • −Computational nanomaterials design−
  • −計算機ナノマテリアルデザイン−

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Abstract

<p>We discuss ab initio calculation methods to explain the physical mechanisms and predict the physical properties of nanomaterials from first principles (quantum mechanics) using only atomic number as an input parameter. We also discuss the computational nanomaterials design method of new functional materials and nano-superstructures by integrating the physical mechanisms and the physical properties. By choosing the semiconductor nanospintronics, we show the powerful efficiency of the computational nanomaterials design method for ferromagnetic mechanisms, the Curie temperature (TC), and the fabrication process of a terabit-density high-TC nanomagnet using nanoscale self-organized spinodal decomposition.</p>

Journal

  • Oyo Buturi

    Oyo Buturi 75 (11), 1371-1376, 2006-11-10

    The Japan Society of Applied Physics

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