Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-0.2552004pt" id="M1" height="12.533pt" version="1.1" viewBox="-0.0657574 -12.2778 9.08815 12.533" width="9.08815pt"><g transform="matrix(.017,0,0,-0.017,0,0)"><path id="g5-226" d="M499 509C493 596 425 703 312 703C244 703 159 654 159 573C159 542 182 485 225 430C200 416 165 396 137 376C68 327 21 268 21 176C21 77 78 -12 216 -12C269 -12 318 9 365 42C435 91 467 167 467 245S412 394 328 492C280 548 240 603 240 617S254 636 272 636C349 636 418 580 486 488L499 509ZM343 195C343 109 302 30 235 30C186 30 157 96 157 165C157 226 172 287 203 342C219 370 237 393 250 403C291 350 343 280 343 195Z"/></g></svg>-Bi<sub><b>2</b></sub>O<sub><b>3</b></sub>

<div><svg height="11.9316pt" id="M25" style="vertical-align:-3.2957pt" version="1.1" viewbox="-0.0498162 -8.6359 18.8646 11.9316" width="18.8646pt" 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="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z" id="g113-70"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="616" vert-adv-y="616"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,7.943,3.132)"><path d="M303 37L293 66C280 59 256 49 231 49S173 63 173 143V396H281C294 404 298 428 287 439H173V575L158 577L92 509V439H46L17 408L22 396H92V107C92 27 128 -12 192 -12C203 -12 218 -9 237 2L303 37Z" id="g58-114"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="312" vert-adv-y="312"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,10.736,3.132)"><path d="M262 451C169 451 38 375 38 210C38 98 121 -12 261 -12C360 -12 481 64 481 227C481 351 386 451 262 451ZM249 414C337 414 385 320 385 204C385 70 333 25 272 25C189 25 134 117 134 241C134 355 189 414 249 414Z" id="g58-109"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="519" vert-adv-y="519"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,15.359,3.132)"><path d="M303 37L293 66C280 59 256 49 231 49S173 63 173 143V396H281C294 404 298 428 287 439H173V575L158 577L92 509V439H46L17 408L22 396H92V107C92 27 128 -12 192 -12C203 -12 218 -9 237 2L303 37Z" id="g58-114"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="312" vert-adv-y="312"></glyph.data></g></svg><i> versus</i> volume curve for <i>δ</i>-Bi<sub>2</sub>O<sub>3</sub>, obtained with the functionals (a) LDA, (b) B3PW91, and (c) PBE96.</div>

Advances in Condensed Matter Physics

fig2

Figure 2

Figure 2: Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-0.2552004pt" id="M1" height="12.533pt" version="1.1" viewBox="-0.0657574 -12.2778 9.08815 12.533" width="9.08815pt"><g transform="matrix(.017,0,0,-0.017,0,0)"><path id="g5-226" d="M499 509C493 596 425 703 312 703C244 703 159 654 159 573C159 542 182 485 225 430C200 416 165 396 137 376C68 327 21 268 21 176C21 77 78 -12 216 -12C269 -12 318 9 365 42C435 91 467 167 467 245S412 394 328 492C280 548 240 603 240 617S254 636 272 636C349 636 418 580 486 488L499 509ZM343 195C343 109 302 30 235 30C186 30 157 96 157 165C157 226 172 287 203 342C219 370 237 393 250 403C291 350 343 280 343 195Z"/></g></svg>-Bi<sub><b>2</b></sub>O<sub><b>3</b></sub> 

Advances in Condensed Matter Physics

Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of -Bi2O3

Figure 2

Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of -Bi₂O₃