Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory

<table class="table-group" id="tab3"><tr><td><table class="table"><tr><td class="thead-hr" colspan="7"><hr/></td></tr><tr class="thead"><td class="align_left" rowspan="2">Compound</td><td class="align_center" colspan="2"><i>C</i><sub>11</sub> (GPa)</td><td class="align_center" colspan="2"><i>C</i><sub>12</sub> (GPa)</td><td class="align_center" colspan="2"><i>C</i><sub>44</sub> (GPa)</td></tr><tr class="thead"><td class="align_center">Present study</td><td class="align_center">Experimental report</td><td class="align_center">Present study</td><td class="align_center">Experimental report</td><td class="align_center">Present study</td><td class="align_center">Experimental report</td></tr><tr><td class="thead-hr" colspan="7"><hr/></td></tr><tr><td class="align_left">YbS</td><td class="align_center">133.419</td><td class="align_center"><span style="width: 38.6238ptpx;"><svg height="8.69875pt" id="M1" style="vertical-align:-0.3499298pt" version="1.1" viewbox="-0.0498162 -8.34882 38.6238 8.69875" width="38.6238pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z"></path></g><g transform="matrix(.013,0,0,-0.013,6.24,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z"></path></g><g transform="matrix(.013,0,0,-0.013,12.48,0)"><path d="M153 550H386L412 615L406 623H120L82 318C104 327 142 338 184 338C294 338 347 275 347 187C347 112 305 39 221 39C160 39 119 71 97 89C88 97 80 96 71 90C59 80 50 67 49 57C48 45 52 36 66 23C80 9 123 -12 169 -12C221 -11 288 15 342 59C403 109 431 165 431 225C431 308 366 395 238 395C212 395 165 379 127 364L153 550Z"></path></g><g transform="matrix(.013,0,0,-0.013,21.626,0)"><path d="M535 290V340H323V533H265V340H52V290H265V84H323V290H535ZM535 -22V28H52V-22H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,32.162,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z"></path></g></svg></span></td><td class="align_center">10.2447</td><td class="align_center"><span style="width: 32.3604ptpx;"><svg height="8.69875pt" id="M2" style="vertical-align:-0.3499298pt" version="1.1" viewbox="-0.0498162 -8.34882 32.3604 8.69875" width="32.3604pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M285 378C315 398 338 416 353 432C373 451 384 474 384 503C384 579 325 635 236 635H235C182 635 136 610 108 579L65 516L85 496C110 533 150 575 205 575C258 575 300 543 300 481C300 407 232 369 141 339L147 310C163 315 188 321 211 321C268 321 338 284 338 192C338 94 288 40 217 40C160 40 119 68 93 91C85 98 77 97 69 91C60 84 47 71 46 58C44 46 48 35 62 22C75 10 116 -12 162 -12C234 -12 424 62 424 224C424 297 373 359 285 376V378Z"></path></g><g transform="matrix(.013,0,0,-0.013,6.24,0)"><path d="M137 343C167 482 260 545 321 574C357 591 397 603 429 609L423 641C382 634 335 622 295 608C189 570 37 457 37 238C37 84 125 -12 242 -12C362 -12 447 89 447 209C447 311 374 393 267 393C247 393 226 386 204 376L137 343ZM227 337C318 337 361 256 361 173C361 105 336 22 258 22C176 22 126 120 126 240C126 266 127 291 132 310C155 323 189 337 227 337Z"></path></g><g transform="matrix(.013,0,0,-0.013,15.386,0)"><path d="M535 290V340H323V533H265V340H52V290H265V84H323V290H535ZM535 -22V28H52V-22H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,25.922,0)"><path d="M412 140C382 77 369 73 315 73H129L270 222C362 320 402 379 402 466C402 571 322 635 234 635C177 635 130 609 99 576L42 495L64 475C90 514 133 568 201 568C274 568 318 519 318 435C318 349 255 267 193 193C144 135 87 78 32 23V0H405C417 45 427 89 440 131L412 140Z"></path></g></svg></span></td><td class="align_center">31.458</td><td class="align_center"><span style="width: 32.3604ptpx;"><svg height="8.69875pt" id="M3" style="vertical-align:-0.3499298pt" version="1.1" viewbox="-0.0498162 -8.34882 32.3604 8.69875" width="32.3604pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M412 140C382 77 369 73 315 73H129L270 222C362 320 402 379 402 466C402 571 322 635 234 635C177 635 130 609 99 576L42 495L64 475C90 514 133 568 201 568C274 568 318 519 318 435C318 349 255 267 193 193C144 135 87 78 32 23V0H405C417 45 427 89 440 131L412 140Z"></path></g><g transform="matrix(.013,0,0,-0.013,6.24,0)"><path d="M137 343C167 482 260 545 321 574C357 591 397 603 429 609L423 641C382 634 335 622 295 608C189 570 37 457 37 238C37 84 125 -12 242 -12C362 -12 447 89 447 209C447 311 374 393 267 393C247 393 226 386 204 376L137 343ZM227 337C318 337 361 256 361 173C361 105 336 22 258 22C176 22 126 120 126 240C126 266 127 291 132 310C155 323 189 337 227 337Z"></path></g><g transform="matrix(.013,0,0,-0.013,15.386,0)"><path d="M535 290V340H323V533H265V340H52V290H265V84H323V290H535ZM535 -22V28H52V-22H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,25.922,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z"></path></g></svg></span></td></tr><tr><td class="align_left">YbSe</td><td class="align_center">113.436</td><td class="align_center">116.6</td><td class="align_center">6.349</td><td class="align_center">12</td><td class="align_center">25.793</td><td class="align_center">22.8</td></tr><tr><td class="align_left">YbTe</td><td class="align_center">90.438</td><td class="align_center">93.6</td><td class="align_center">6.105</td><td class="align_center">6.7</td><td class="align_center">17.504</td><td class="align_center">16.3</td></tr><tr class="table-tr"><td colspan="7"><hr class="tbody-hr"/></td></tr></table></td></tr><tr class="table-fn"><td><div>Experimental report [<a href="/journals/acmp/2024/6646885/#B27" target="_blank">27</a>].<br/></div></td></tr></table>

<div>Elastic constants of ytterbium chalcogenides.</div>

Advances in Condensed Matter Physics

tab3

Table 3

Table 3: Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory 