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Hello everyone,</div>
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I am performing DFT calculations on a pristine and uniaxially strained hexagonal boron nitride (hBN) unit cell using Quantum ESPRESSO with the following computational parameters:</div>
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<b>Pseudopotentials:</b> B.pbe-n-rrkjus_psl.1.0.0.UPF and N.pbe-n-rrkjus_psl.1.0.0.UPF (USPP, PBE, scalar relativistic)</li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<b>ecutwfc:</b> 60 Ry | <b>ecutrho:</b> 480 Ry</li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<div role="presentation" class="elementToProof"><b>K-mesh:</b> 12×12×1 (SCF), 36×36×1 (NSCF)</div>
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<b>Broadening:</b> ngauss = 0, degauss = 0.004 Ry, DeltaE = 0.004 eV</li><li style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<div role="presentation"><b>DOS tool:</b> projwfc.x only (both total DOS and PDOS from same run)</div>
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<div role="presentation"><b>Basis:</b> Only s and p orbitals present for both B and N</div>
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In the pristine unit cell DOS (Figure 1), the total DOS and the sum of B and N projected DOS match upto certain point in the conduction band.</div>
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However, in the strained unit cell (Figure 2), additional states at the edge of conduction band are visible and also the total DOS is
<b>not accounted </b> by either the B or N projected DOS individually or collectively.</div>
<div role="presentation" class="elementToProof">Any insights on the origin of the extra conduction band states and the enhanced PDOS mismatch in the strained system would be greatly appreciated.</div>
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Chandrika Yadav K</p>
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Research Scholar</div>
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NanoElectronics Laboratory </p>
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Amrita Viswa Vidyapeetham </p>
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Bangalore</p>
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