Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg<sub>2</sub>Si by First Principles

<div>The values of the <span class="nowrap"><svg height="11.439pt" id="M170" style="vertical-align:-2.15067pt" version="1.1" viewbox="-0.0498162 -9.28833 24.2528 11.439" width="24.2528pt" 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="M743 650H503L496 622L527 618C563 613 564 603 532 573C449 495 371 431 323 392C301 374 272 355 246 346L280 522C297 609 300 614 379 622L385 650H135L129 622C209 614 215 609 198 522L124 133C106 39 99 35 23 28L17 0H271L277 28C193 35 192 39 208 133L239 316C264 328 280 325 303 288C368 183 435 90 502 0H652L659 28C602 34 584 43 543 94C495 154 403 283 347 369L574 554C634 603 659 612 735 624L743 650Z"></path></g><g transform="matrix(.013,0,0,-0.013,9.817,0)"><path d="M368 703H309L44 -163H104L368 703Z"></path></g><g transform="matrix(.013,0,0,-0.013,15.178,0)"><path d="M673 297H417L411 270C517 261 522 258 506 183L487 92C476 38 428 19 360 19C207 19 123 132 123 287C123 472 243 631 441 631C557 631 617 583 617 469L647 472C650 545 655 604 658 632C625 643 554 666 467 666C201 666 23 502 23 278C23 90 156 -16 339 -16C410 -16 501 6 569 24C566 43 567 70 573 101L589 183C604 259 607 262 667 271L673 297Z"></path></g></svg>,</span> <span class="nowrap"><svg height="6.1673pt" id="M171" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -5.96091 7.11985 6.1673" width="7.11985pt" 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="M515 96L502 119C471 88 431 62 423 62C416 62 411 70 417 101C440 223 469 341 497 448H486L412 422L380 277C330 188 210 57 152 57C137 57 126 69 139 124L195 366C210 431 205 448 182 448C155 448 89 413 23 350L36 326C73 354 103 376 112 376C118 376 118 365 113 340L61 118C54 90 52 68 52 51C52 0 75 -12 98 -12S151 -3 181 17C242 58 305 119 362 193H364L345 104C323 3 339 -12 359 -12C390 -12 464 35 515 96Z"></path></g></svg>,</span> <span class="nowrap"><svg height="11.9453pt" id="M172" style="vertical-align:-3.309401pt" version="1.1" viewbox="-0.0498162 -8.6359 17.6029 11.9453" width="17.6029pt" 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="M686 28C612 35 607 44 591 112C563 234 541 360 519 489L489 666L457 658L147 121C100 40 89 36 24 28L17 0H240L250 28C168 34 159 41 190 101L262 237H482C495 180 503 137 510 91C517 47 514 35 441 28L433 0H677L686 28ZM475 280H285L429 541H431L475 280Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,10.244,3.132)"><path d="M716 650H478V622C549 617 570 605 575 566C579 535 582 493 582 401V326C582 161 537 40 393 40C269 40 205 133 205 294V521C205 611 213 617 291 622V650H33V622C111 615 120 611 120 521V272C120 154 148 80 208 34C252 0 309 -14 368 -14C434 -14 501 7 548 55C605 116 623 201 623 319V401C623 493 626 536 629 563C633 605 656 618 716 622V650Z"></path></g></svg>,</span> and <svg height="11.8174pt" id="M173" style="vertical-align:-3.1815pt" version="1.1" viewbox="-0.0498162 -8.6359 16.9544 11.8174" width="16.9544pt" 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="M377 665C166 665 44 494 44 317C44 126 183 -15 363 -15C547 -15 695 118 695 333C695 533 546 665 377 665ZM355 630C491 630 593 515 593 304C593 112 496 22 385 22C245 22 146 157 146 345S244 630 355 630ZM502 225V442H471C464 375 459 369 411 369H326C278 368 273 374 266 442H235V225H266C273 292 278 299 326 299H411C459 299 464 292 471 225H502Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,9.607,3.132)"><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> for Mg<sub>2</sub>Si, (a) Mg<sub>7</sub>Si<sub>4</sub>Y, (f) Mg<sub>8</sub>Si<sub>4</sub>Sb, (g) Mg<sub>6</sub>Si<sub>4</sub>YSb, and (i) Mg<sub>7</sub>Si<sub>4</sub>YSb.</div>

Journal of Nanomaterials

tab4

Table 4

Table 4: Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg<sub>2</sub>Si by First Principles 

Table 4 | Effects of Single Doping and Composite Doping of Yttrium and Antimony on the Structural, Thermodynamic, Mechanical, and Electronic Properties of Mg2Si by First Principles 