Ab Initio Study of Electronic Transport in Cubic-HfO<sub>2</sub> Grain Boundaries

<div><svg height="11.439pt" id="M177" style="vertical-align:-2.15067pt" version="1.1" viewbox="-0.0498162 -9.28833 19.1508 11.439" width="19.1508pt" 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="M548 455L523 469C505 448 490 439 461 439C416 439 374 447 316 447C144 447 23 310 23 161C23 47 89 -12 179 -12C312 -12 429 106 429 244C429 303 419 344 368 386L371 388C404 383 440 378 474 378C507 378 530 411 548 455ZM350 274C350 191 308 25 198 25C144 25 108 75 108 157C108 264 170 395 276 395C296 395 320 384 333 360C347 334 350 316 350 274Z" id="g113-240"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="565" vert-adv-y="565" xpluscharwidth="7.345"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,7.347,0)"><path d="M368 703H309L44 -163H104L368 703Z" id="g113-48"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="412" vert-adv-y="412" xpluscharwidth="12.703"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,12.708,0)"><path d="M471 456L444 459C426 433 414 430 388 430C324 430 270 434 216 434C103 434 51 374 23 338L43 317C96 366 146 380 221 375L154 109C149 86 147 68 147 52C147 4 168 -12 197 -12C240 -12 291 25 334 71L320 96C295 75 268 58 252 58C238 58 227 79 238 138C251 211 272 296 292 372C310 372 332 368 350 368C391 368 421 369 434 371C444 388 455 413 471 456Z" id="g113-241"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="483" vert-adv-y="483" xpluscharwidth="18.987000000000002"></glyph.data></g></svg> projected along <svg height="6.1673pt" id="M178" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -5.96091 6.7023 6.1673" width="6.7023pt" 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="M483 97L471 123C436 91 401 65 392 65C388 65 384 74 390 106C414 239 444 378 457 429L455 433C444 433 429 436 416 439C392 444 368 448 344 448C281 448 204 415 152 376C71 315 23 205 23 103C23 21 57 -12 85 -12C114 -12 149 6 185 34C231 70 285 119 329 183H331L309 81C292 0 308 -12 326 -12C350 -12 421 24 483 97ZM374 387C370 363 356 291 345 261C315 193 181 50 139 50C124 50 110 71 110 118C110 224 153 331 218 379C238 394 271 402 301 402C329 402 359 394 374 387Z" id="g113-98"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="506" vert-adv-y="506" xpluscharwidth="6.578"></glyph.data></g></svg>, <svg height="9.49473pt" id="M179" style="vertical-align:-0.2063999pt" version="1.1" viewbox="-0.0498162 -9.28833 6.21949 9.49473" width="6.21949pt" 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="M452 333C452 398 425 448 375 448C329 448 235 404 140 292H138L229 683C233 701 234 712 225 712C208 712 149 686 66 677L64 652H97C135 652 140 651 129 598L38 167C23 96 29 57 44 33C60 7 98 -12 132 -12C169 -12 232 3 290 41C383 102 452 223 452 333ZM365 316C365 199 308 87 239 49C221 39 200 35 183 35C137 35 99 70 112 163C116 191 123 215 129 233C190 316 290 392 330 392C348 392 365 372 365 316Z" id="g113-99"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="469" vert-adv-y="469" xpluscharwidth="6.097"></glyph.data></g></svg>, and <svg height="6.1673pt" id="M180" style="vertical-align:-0.2063904pt" version="1.1" viewbox="-0.0498162 -5.96091 5.39742 6.1673" width="5.39742pt" 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="M383 397C383 424 344 448 299 448C244 448 172 409 132 375C66 319 23 227 23 146C23 42 74 -12 146 -12C208 -12 298 30 359 103L343 124C315 95 248 48 192 48C145 48 111 85 111 163C111 228 129 294 151 330C171 363 201 401 241 401C275 401 302 384 325 356C332 347 339 344 348 348C373 360 383 381 383 397Z" id="g113-100"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="406" vert-adv-y="406" xpluscharwidth="5.278"></glyph.data></g></svg> axis as a function of the chemical potential for the tilt and twist GBs structures studied.</div>

Journal of Nanomaterials

fig7

Figure 7

Figure 7: Ab Initio Study of Electronic Transport in Cubic-HfO<sub>2</sub> Grain Boundaries 

Journal of Nanomaterials

Ab Initio Study of Electronic Transport in Cubic-HfO2 Grain Boundaries

Figure 7

Ab Initio Study of Electronic Transport in Cubic-HfO₂ Grain Boundaries