Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO<sub>3</sub> and PbTiO<sub>3</sub> Using Density Functional Theory

<table class="table-group" id="tab3"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td class="align_left">Compounds</td><td class="align_center"><span style="width: 8.74147ptpx;"><svg height="8.99888pt" id="M30" style="vertical-align:-3.18151pt" version="1.1" viewbox="-0.0498162 -5.81737 8.74147 8.99888" width="8.74147pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M238 0V26C174 32 166 38 166 104V712C132 700 70 683 18 677V653C81 647 87 645 87 577V104C87 38 78 32 15 26V0H238Z"></path></g></svg></span></td><td class="align_center"><span style="width: 9.21645ptpx;"><svg height="9.09021pt" id="M31" style="vertical-align:-3.27284pt" version="1.1" viewbox="-0.0498162 -5.81737 9.21645 9.09021" width="9.21645pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M298 36L289 62C276 55 253 45 228 45C202 45 169 60 169 141V397H276C289 405 292 426 282 437H169V574L155 576L90 509V437H45L17 408L21 397H90V107C90 28 125 -12 188 -12C198 -12 213 -8 230 1L298 36Z"></path></g></svg></span></td><td class="align_center"><span style="width: 13.9114ptpx;"><svg height="8.99888pt" id="M32" style="vertical-align:-3.18151pt" version="1.1" viewbox="-0.0498162 -5.81737 13.9114 8.99888" width="13.9114pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M797 0V26C739 32 732 36 732 103V296C732 394 682 449 605 449C576 449 550 437 529 423C504 407 475 389 446 366C425 418 382 449 334 449C303 449 279 437 253 421C222 403 201 385 180 371V452C135 432 85 419 41 411V388C99 379 102 374 102 310V103C102 38 93 32 27 26V0H238V26C189 32 180 38 180 103V338C210 363 250 390 289 390C351 390 377 348 377 275V103C377 37 368 32 306 26V0H520V26C465 32 456 38 456 101V296C456 314 455 326 453 338C491 369 529 390 565 390C628 390 653 345 653 274V107C653 36 642 32 583 26V0H797Z"></path></g></svg></span></td><td class="align_center"><span style="width: 13.4834ptpx;"><svg height="12.4698pt" id="M33" style="vertical-align:-3.18147pt" version="1.1" viewbox="-0.0498162 -9.28833 13.4834 12.4698" width="13.4834pt" 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="M475 507C475 612 440 712 326 712C139 712 23 420 23 215C23 96 58 -12 180 -12C369 -12 475 293 475 507ZM391 522C391 486 387 448 379 394H126C155 538 222 677 310 677C386 677 391 571 391 522ZM373 346C344 193 283 22 189 22C126 22 106 114 106 196C106 243 111 293 118 346H373Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,6.149,3.132)"><path d="M43 650V622C120 616 128 612 128 526V124C128 39 120 33 34 27V0H270C392 0 492 25 567 83C643 141 690 230 690 350C690 444 655 517 605 565C543 625 450 650 323 650H43ZM213 547C213 587 217 598 226 604C236 612 262 617 304 617C371 617 429 604 474 576C554 529 592 439 592 336C592 176 505 36 319 36C246 36 213 55 213 131V547Z"></path></g></svg></span></td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td class="align_left">PbTiO<sub>3</sub></td><td class="align_center">5896.668</td><td class="align_center">4474.306</td><td class="align_center">3685.152</td><td class="align_center">464.275</td></tr><tr><td class="align_left">SnTiO<sub>3</sub></td><td class="align_center">6984.239</td><td class="align_center">5387.918</td><td class="align_center">4278.532</td><td class="align_center">543.34</td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Calculated longitudinal, transverse, average sound velocity (<span class="nowrap"><svg height="8.99888pt" id="M26" style="vertical-align:-3.18151pt" version="1.1" viewbox="-0.0498162 -5.81737 8.74147 8.99888" width="8.74147pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M238 0V26C174 32 166 38 166 104V712C132 700 70 683 18 677V653C81 647 87 645 87 577V104C87 38 78 32 15 26V0H238Z"></path></g></svg>,</span> <span class="nowrap"><svg height="9.09021pt" id="M27" style="vertical-align:-3.27284pt" version="1.1" viewbox="-0.0498162 -5.81737 9.21645 9.09021" width="9.21645pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M298 36L289 62C276 55 253 45 228 45C202 45 169 60 169 141V397H276C289 405 292 426 282 437H169V574L155 576L90 509V437H45L17 408L21 397H90V107C90 28 125 -12 188 -12C198 -12 213 -8 230 1L298 36Z"></path></g></svg>,</span> and <svg height="8.99888pt" id="M28" style="vertical-align:-3.18151pt" version="1.1" viewbox="-0.0498162 -5.81737 13.9114 8.99888" width="13.9114pt" 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="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,5.811,3.132)"><path d="M797 0V26C739 32 732 36 732 103V296C732 394 682 449 605 449C576 449 550 437 529 423C504 407 475 389 446 366C425 418 382 449 334 449C303 449 279 437 253 421C222 403 201 385 180 371V452C135 432 85 419 41 411V388C99 379 102 374 102 310V103C102 38 93 32 27 26V0H238V26C189 32 180 38 180 103V338C210 363 250 390 289 390C351 390 377 348 377 275V103C377 37 368 32 306 26V0H520V26C465 32 456 38 456 101V296C456 314 455 326 453 338C491 369 529 390 565 390C628 390 653 345 653 274V107C653 36 642 32 583 26V0H797Z"></path></g></svg> in m/s), and Debye temperature (<svg height="12.4698pt" id="M29" style="vertical-align:-3.18147pt" version="1.1" viewbox="-0.0498162 -9.28833 13.4834 12.4698" width="13.4834pt" 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="M475 507C475 612 440 712 326 712C139 712 23 420 23 215C23 96 58 -12 180 -12C369 -12 475 293 475 507ZM391 522C391 486 387 448 379 394H126C155 538 222 677 310 677C386 677 391 571 391 522ZM373 346C344 193 283 22 189 22C126 22 106 114 106 196C106 243 111 293 118 346H373Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,6.149,3.132)"><path d="M43 650V622C120 616 128 612 128 526V124C128 39 120 33 34 27V0H270C392 0 492 25 567 83C643 141 690 230 690 350C690 444 655 517 605 565C543 625 450 650 323 650H43ZM213 547C213 587 217 598 226 604C236 612 262 617 304 617C371 617 429 604 474 576C554 529 592 439 592 336C592 176 505 36 319 36C246 36 213 55 213 131V547Z"></path></g></svg> in K) of SnTiO<sub>3</sub> and PbTiO<sub>3.</sub></div>

Advances in Condensed Matter Physics

tab3

Table 3

Table 3: Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO<sub>3</sub> and PbTiO<sub>3</sub> Using Density Functional Theory 

Advances in Condensed Matter Physics

Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory

Table 3

Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO₃ and PbTiO₃ Using Density Functional Theory