Ab initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal - TiO2 Natural Polymorphs

<div>(a) <svg height="11.439pt" id="M9" style="vertical-align:-2.15067pt" version="1.1" viewbox="-0.0498162 -9.28833 17.063 11.439" width="17.063pt" 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="M399 120C363 89 334 79 292 79S154 123 154 256C154 363 199 401 238 401C266 401 298 385 339 349C348 341 354 338 361 338C378 338 404 364 404 393C405 407 401 419 386 429C369 443 336 454 300 454H299C261 454 196 440 130 392C67 345 29 274 29 201C29 92 109 -12 246 -12C307 -12 372 31 418 96L399 120Z"></path></g><g transform="matrix(.013,0,0,-0.013,5.507,0)"><path d="M368 703H309L44 -163H104L368 703Z"></path></g><g transform="matrix(.013,0,0,-0.013,10.868,0)"><path d="M465 45L455 77C444 72 433 69 421 69C404 69 389 81 389 128V293C389 349 380 392 337 425C310 445 280 454 239 454C182 443 111 409 73 383C51 366 38 353 38 335C38 309 74 285 101 285C121 285 136 293 143 319C151 350 160 374 171 388C180 400 191 406 205 406C241 406 265 371 265 308V278C242 258 165 234 106 212C54 192 30 168 30 116C30 54 81 -12 165 -12C185 -12 232 21 270 46C274 34 281 21 295 9C308 -3 329 -12 356 -12L465 45ZM265 79C249 67 238 63 223 63C200 63 163 84 163 139C163 174 179 192 210 208C231 219 247 229 265 239V79Z"></path></g></svg> ratio optimization and (b) lattice parameter <svg height="6.11508pt" id="M10" style="vertical-align:-0.1933298pt" version="1.1" viewbox="-0.0498162 -5.92175 6.18035 6.11508" width="6.18035pt" 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="M465 45L455 77C444 72 433 69 421 69C404 69 389 81 389 128V293C389 349 380 392 337 425C310 445 280 454 239 454C182 443 111 409 73 383C51 366 38 353 38 335C38 309 74 285 101 285C121 285 136 293 143 319C151 350 160 374 171 388C180 400 191 406 205 406C241 406 265 371 265 308V278C242 258 165 234 106 212C54 192 30 168 30 116C30 54 81 -12 165 -12C185 -12 232 21 270 46C274 34 281 21 295 9C308 -3 329 -12 356 -12L465 45ZM265 79C249 67 238 63 223 63C200 63 163 84 163 139C163 174 179 192 210 208C231 219 247 229 265 239V79Z"></path></g></svg> optimization at <svg height="11.439pt" id="M11" style="vertical-align:-2.15067pt" version="1.1" viewbox="-0.0498162 -9.28833 19.6771 11.439" width="19.6771pt" 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="M399 120C363 89 334 79 292 79S154 123 154 256C154 363 199 401 238 401C266 401 298 385 339 349C348 341 354 338 361 338C378 338 404 364 404 393C405 407 401 419 386 429C369 443 336 454 300 454H299C261 454 196 440 130 392C67 345 29 274 29 201C29 92 109 -12 246 -12C307 -12 372 31 418 96L399 120Z"></path></g><g transform="matrix(.013,0,0,-0.013,5.507,0)"><path d="M368 703H309L44 -163H104L368 703Z"></path></g><g transform="matrix(.013,0,0,-0.013,10.868,0)"><path d="M465 45L455 77C444 72 433 69 421 69C404 69 389 81 389 128V293C389 349 380 392 337 425C310 445 280 454 239 454C182 443 111 409 73 383C51 366 38 353 38 335C38 309 74 285 101 285C121 285 136 293 143 319C151 350 160 374 171 388C180 400 191 406 205 406C241 406 265 371 265 308V278C242 258 165 234 106 212C54 192 30 168 30 116C30 54 81 -12 165 -12C185 -12 232 21 270 46C274 34 281 21 295 9C308 -3 329 -12 356 -12L465 45ZM265 79C249 67 238 63 223 63C200 63 163 84 163 139C163 174 179 192 210 208C231 219 247 229 265 239V79Z"></path></g></svg>  = 2.58 of anatase unit cell.</div>

Advances in Materials Science and Engineering

fig2

Figure 2

Figure 2: Ab initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal - TiO2 Natural Polymorphs 