1935年，Winger和Huntington理論預測金屬氫的存在性，而W. Ashcroft則預測金屬氫的超導溫度非常高，高達接近室溫。
其後，隨著科技的發展，計算機以第一原理計算結果也支持這種說法[19]，在500GPa底下金屬氫的超導可達356K。2017年，實驗聲稱製作出金屬氫，但實驗結果遭受大家的質疑，而實驗樣本也因操作失誤而消失。
若是我們尋找一種富氫化合物，使得超導性質可以接近金屬氫，但壓力可以不需要金屬氫一樣大，那麼就可以大大減少實驗的難度。過去的文獻與本文支持我們的說法：如果某高壓下氫化合物穩定，則超導溫度將很容易異常高溫，甚至可以接近室溫程度。我們用密度泛函理論與密度泛函微擾理論數值計算高壓氫化物的電聲子超導特性，提出四種可能的高壓氫化物及其超導性質。

In 1935, Winger and Huntington theory predicted the existence of metal hydrogen , while W. Ashcroft predicted that the superconducting temperature of metal hydrogen was very high, up to near room temperature.
If we look for a hydrogen-rich compound, so that the superconducting properties can be close to the metal hydrogen, but the pressure can be as large as the metal hydrogen, then the difficulty of the experiment can be greatly reduced. The past literature and the paper support us: If the hydrogen compound is stable under a high pressure, the superconducting temperature will be very abnormally high temperature, and even close to room temperature. We use density functional theory and density functional perturbation theory to numerically calculate the electroacoustic superconductivity of high-pressure hydrides, and propose four possible high-pressure hydrides and their superconducting properties.
We use Quantum Espresso code base on density function perturbation theory to calculate superconductivity property. We report superconductivity temperature of 4 kinds of hydride under high pressure: NaH6, NaH8, NH5, MgH3 approaching 50~200K.

摘要 I
Abstract II
第一章 緒論 1
1.1 凝態系統Hamiltonian 1
1.2 密度泛函理論Density Function Theory 1
1.3 科恩－沈方程Kohn-Sham Equation[2] 2
1.4 密度泛函微擾理論Density Functional Perturbation Theory 3
1.5 線性響應理論Linear Response Theory[4] 4
1.6 電聲子交互作用 5
第二章 鈉氫化物NaH6 6
2.1 晶體結構 6
2.2 電子能帶結構與Partial charge 8
2.3 聲子能譜、超導體物理量與聲子震動方向 10
2.4 壓力相圖 10
2.5 收斂測試[10] 15
第三章 鈉氫化物NaH8 17
3.1 晶體結構 17
3.2 電子能帶結構與Partial charge 19
3.3 聲子能譜、超導體物理量與聲子震動方向 21
第四章 氮氫化物NH5 25
4.1 晶體結構 25
4.2 電子能帶與Partial charge 25
4.3 聲子能譜與聲子震動方向 27
4.4超導特性之壓力相圖 29
4.5 收斂測試 31
第五章 鎂氫化物MgH3 32
5.1 晶體結構 32
5.2 電子能帶結構 34
5.3 聲子能譜、超導體物理量 35
5.4 壓力相圖 38
Reference 40

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