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<!DOCTYPE html> | ||
<html lang="en"> | ||
<head> | ||
<meta charset="UTF-8"> | ||
<meta name="viewport" content="width=device-width, initial-scale=1.0"> | ||
<title>Co-vacancy in ZnS</title> | ||
<link rel="stylesheet" type="text/css" href="../style.css"> | ||
</head> | ||
<body> | ||
<div class="container"> | ||
<a href="../index.html" class="home-button">Home</a> | ||
<h1>Co-vacancy in ZnS</h1> | ||
Click the header of the following sections to expand them. | ||
<div class="divider"></div> | ||
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<div class="section"> | ||
<div class="section-header collapsed" onclick="toggleSection(this)">Defect Formation Energy</div> | ||
<div class="section-content"> | ||
<p>The following section shows the relaxation of ZnS with Co-vacancy with different charged state, <code> q</code>. A negative value of <code> q</code> means excess of electrons, and vice-versa. The green arrows denote the forces acting on the atoms. Using BFGS algorithm, we relaxed the system and obtained the atomic positions with all components of all forces smaller than <code>1e-3 a.u.</code> </p> | ||
<figure> | ||
<img src="dfe.png"> | ||
<figcaption><code> q=0</code> </figcaption> | ||
</figure> | ||
<figure> | ||
<img src="dfe_relaxed_CoV.png"> | ||
<figcaption><code> q=-1</code> </figcaption> | ||
</figure> | ||
<figure> | ||
<img src="dfe_unrelaxed_CoV.png"> | ||
<figcaption><code> q=+1</code> </figcaption> | ||
</figure> | ||
</div> | ||
</div> | ||
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<div class="section"> | ||
<div class="section-header collapsed" onclick="toggleSection(this)">Relaxation of various charge states</div> | ||
<div class="section-content"> | ||
<p>The following section shows the relaxation of ZnS with Co-vacancy with different charged state, <code> q</code>. A negative value of <code> q</code> means excess of electrons, and vice-versa. The green arrows denote the forces acting on the atoms. Using BFGS algorithm, we relaxed the system and obtained the atomic positions with all components of all forces smaller than <code>1e-3 a.u.</code> </p> | ||
<figure> | ||
<img src="CoV_in_ZnS_q0.gif"> | ||
<figcaption><code> q=0</code> </figcaption> | ||
</figure> | ||
<figure> | ||
<img src="CoV_in_ZnS_qn1.gif"> | ||
<figcaption><code> q=-1</code> </figcaption> | ||
</figure> | ||
<figure> | ||
<img src="CoV_in_ZnS_qp1.gif"> | ||
<figcaption><code> q=+1</code> </figcaption> | ||
</figure> | ||
</div> | ||
</div> | ||
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<div class="section"> | ||
<div class="section-header collapsed" onclick="toggleSection(this)">Density of states</div> | ||
<div class="section-content"> | ||
<p>The following section shows the Density of States (DOS) of ZnS with Co-vacancy with different charged state, <code> q</code>. | ||
<figure> | ||
<img src="CoV_in_ZnS_q0.dos.png"> | ||
<figcaption><code> q=0</code> </figcaption> | ||
</figure> | ||
<figure> | ||
<img src="CoV_in_ZnS_qn1.dos.png"> | ||
<figcaption><code> q=-1</code> </figcaption> | ||
</figure> | ||
<figure> | ||
<img src="CoV_in_ZnS_qp1.dos.png"> | ||
<figcaption><code> q=+1</code> </figcaption> | ||
</figure> | ||
</div> | ||
</div> | ||
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<div class="section"> | ||
<div class="section-header collapsed" onclick="toggleSection(this)">Data</div> | ||
<div class="section-content"> | ||
<p>Demo data</p> | ||
<table> | ||
<tr> | ||
<th>Column 1</th> | ||
<th>Column 2</th> | ||
</tr> | ||
<tr> | ||
<td>Data 1</td> | ||
<td>Data 2</td> | ||
</tr> | ||
</table> | ||
</div> | ||
</div> | ||
</div> | ||
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<script> | ||
function toggleSection(header) { | ||
var content = header.nextElementSibling; | ||
content.style.display = content.style.display === 'block' ? 'none' : 'block'; | ||
header.classList.toggle('collapsed'); | ||
} | ||
</script> | ||
</body> | ||
</html> |
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