Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides

<div>Calculated energies (in meV per formula unit) of different magnetic states of the chromium chalcogenides. The energy of the lowest state for each material is set to zero for ease of comparison. For PCrSe<sub>3</sub>, <svg height="14.226162pt" id="M31" style="vertical-align:-3.429431pt" version="1.1" viewbox="-0.049816 -10.796731 60.436905 14.226162" width="60.436905pt" 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="M545 106L524 126C493 85 467 65 455 65C438 65 427 113 405 238C448 295 498 362 543 439L533 448L478 435C453 386 423 331 398 295H395C370 404 347 448 282 448C169 448 23 309 23 153C23 54 65 -12 128 -12C203 -12 283 70 339 155H341C360 29 380 -12 411 -12C444 -12 491 11 545 106ZM333 204C265 95 210 54 169 54C137 54 113 96 113 171C113 302 191 405 252 405C301 405 318 306 333 204Z"></path></g><g transform="matrix(.013,0,0,-0.013,11.044,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,22.335,0)"><path d="M478 372C478 418 458 448 431 448C409 448 389 431 389 410C389 404 391 400 394 395C398 388 406 371 406 348C406 253 308 122 251 51H249C254 122 249 257 231 336C212 421 189 448 159 448C126 448 75 412 23 327L48 306C83 354 103 371 115 371C125 371 134 360 144 334C185 224 192 64 183 -19C146 -100 116 -202 110 -244L125 -261C154 -259 208 -234 222 -220C222 -194 225 -84 235 -23C247 -3 273 36 308 79C379 165 478 288 478 372Z"></path></g><g transform="matrix(.013,0,0,-0.013,32.504,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,43.796,0)"><path d="M244 635C114 635 38 519 38 422C38 317 111 240 217 240C236 240 255 244 277 256L345 292C311 140 203 39 59 15L64 -15C89 -15 150 -5 204 17C339 72 440 202 440 386C440 521 368 635 244 635ZM228 602C326 602 352 479 352 390C352 370 351 347 348 324C327 308 293 296 258 296C174 296 124 369 124 458C124 517 152 602 228 602Z"></path></g><g transform="matrix(.013,0,0,-0.013,50.059,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,56.323,-5.741)"><path d="M339 262C339 340 273 403 193 403S48 340 48 262S113 121 193 121S339 184 339 262ZM283 262C283 210 242 168 193 168S104 210 104 262S144 356 193 356S283 314 283 262Z"></path></g></svg> and <span class="nowrap"><svg height="14.226162pt" id="M32" style="vertical-align:-3.429431pt" version="1.1" viewbox="-0.049816 -10.796731 60.91111 14.226162" width="60.91111pt" 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="M558 587C558 666 497 712 432 712C379 712 330 691 284 650C212 586 178 508 148 348L71 -65C49 -185 35 -229 23 -235L27 -261C49 -259 101 -251 124 -224C131 -216 138 -178 159 -24C171 66 197 200 227 356C264 550 295 668 393 668C443 668 479 632 479 575C479 516 446 458 383 418C361 404 344 398 318 397L296 350C395 338 460 281 460 192C460 110 411 40 300 40C258 40 215 55 192 69L181 51C191 18 222 -16 266 -16C308 -16 351 1 397 26C471 67 545 142 545 221C545 315 486 365 401 395C469 437 558 498 558 587Z"></path></g><g transform="matrix(.013,0,0,-0.013,11.213,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,22.505,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z"></path></g><g transform="matrix(.013,0,0,-0.013,28.768,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z"></path></g><g transform="matrix(.013,0,0,-0.013,35.031,0)"><path d="M447 623H65C61 580 56 530 47 475H76C100 541 106 550 172 550H388C308 376 196 170 91 -1L98 -12L172 -2C268 204 360 408 455 611L447 623Z"></path></g><g transform="matrix(.013,0,0,-0.013,41.295,0)"><path d="M113 -12C146 -12 170 11 170 46C170 78 146 103 114 103S58 78 58 46C58 11 82 -12 113 -12Z"></path></g><g transform="matrix(.013,0,0,-0.013,44.27,0)"><path d="M447 623H65C61 580 56 530 47 475H76C100 541 106 550 172 550H388C308 376 196 170 91 -1L98 -12L172 -2C268 204 360 408 455 611L447 623Z"></path></g><g transform="matrix(.013,0,0,-0.013,50.533,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,56.797,-5.741)"><path d="M339 262C339 340 273 403 193 403S48 340 48 262S113 121 193 121S339 184 339 262ZM283 262C283 210 242 168 193 168S104 210 104 262S144 356 193 356S283 314 283 262Z"></path></g></svg>.</span> For SiCrTe<sub>3</sub>, <span class="nowrap"><svg height="14.226162pt" id="M33" style="vertical-align:-3.429431pt" version="1.1" viewbox="-0.049816 -10.796731 98.443459 14.226162" width="98.443459pt" 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="M545 106L524 126C493 85 467 65 455 65C438 65 427 113 405 238C448 295 498 362 543 439L533 448L478 435C453 386 423 331 398 295H395C370 404 347 448 282 448C169 448 23 309 23 153C23 54 65 -12 128 -12C203 -12 283 70 339 155H341C360 29 380 -12 411 -12C444 -12 491 11 545 106ZM333 204C265 95 210 54 169 54C137 54 113 96 113 171C113 302 191 405 252 405C301 405 318 306 333 204Z"></path></g><g transform="matrix(.013,0,0,-0.013,11.044,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,22.335,0)"><path d="M558 587C558 666 497 712 432 712C379 712 330 691 284 650C212 586 178 508 148 348L71 -65C49 -185 35 -229 23 -235L27 -261C49 -259 101 -251 124 -224C131 -216 138 -178 159 -24C171 66 197 200 227 356C264 550 295 668 393 668C443 668 479 632 479 575C479 516 446 458 383 418C361 404 344 398 318 397L296 350C395 338 460 281 460 192C460 110 411 40 300 40C258 40 215 55 192 69L181 51C191 18 222 -16 266 -16C308 -16 351 1 397 26C471 67 545 142 545 221C545 315 486 365 401 395C469 437 558 498 558 587Z"></path></g><g transform="matrix(.013,0,0,-0.013,33.548,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,44.84,0)"><path d="M478 372C478 418 458 448 431 448C409 448 389 431 389 410C389 404 391 400 394 395C398 388 406 371 406 348C406 253 308 122 251 51H249C254 122 249 257 231 336C212 421 189 448 159 448C126 448 75 412 23 327L48 306C83 354 103 371 115 371C125 371 134 360 144 334C185 224 192 64 183 -19C146 -100 116 -202 110 -244L125 -261C154 -259 208 -234 222 -220C222 -194 225 -84 235 -23C247 -3 273 36 308 79C379 165 478 288 478 372Z"></path></g><g transform="matrix(.013,0,0,-0.013,55.009,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z"></path></g><g transform="matrix(.013,0,0,-0.013,66.3,0)"><path d="M153 550H386L412 615L406 623H120L82 318C104 327 142 338 184 338C294 338 347 275 347 187C347 112 305 39 221 39C160 39 119 71 97 89C88 97 80 96 71 90C59 80 50 67 49 57C48 45 52 36 66 23C80 9 123 -12 169 -12C221 -11 288 15 342 59C403 109 431 165 431 225C431 308 366 395 238 395C212 395 165 379 127 364L153 550Z"></path></g><g transform="matrix(.013,0,0,-0.013,72.564,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z"></path></g><g transform="matrix(.013,0,0,-0.013,78.827,0)"><path d="M113 -12C146 -12 170 11 170 46C170 78 146 103 114 103S58 78 58 46C58 11 82 -12 113 -12Z"></path></g><g transform="matrix(.013,0,0,-0.013,81.802,0)"><path d="M153 550H386L412 615L406 623H120L82 318C104 327 142 338 184 338C294 338 347 275 347 187C347 112 305 39 221 39C160 39 119 71 97 89C88 97 80 96 71 90C59 80 50 67 49 57C48 45 52 36 66 23C80 9 123 -12 169 -12C221 -11 288 15 342 59C403 109 431 165 431 225C431 308 366 395 238 395C212 395 165 379 127 364L153 550Z"></path></g><g transform="matrix(.013,0,0,-0.013,88.066,0)"><path d="M137 343C167 482 260 545 321 574C357 591 397 603 429 609L423 641C382 634 335 622 295 608C189 570 37 457 37 238C37 84 125 -12 242 -12C362 -12 447 89 447 209C447 311 374 393 267 393C247 393 226 386 204 376L137 343ZM227 337C318 337 361 256 361 173C361 105 336 22 258 22C176 22 126 120 126 240C126 266 127 291 132 310C155 323 189 337 227 337Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,94.329,-5.741)"><path d="M339 262C339 340 273 403 193 403S48 340 48 262S113 121 193 121S339 184 339 262ZM283 262C283 210 242 168 193 168S104 210 104 262S144 356 193 356S283 314 283 262Z"></path></g></svg>.</span> For SiCrTe<sub>3</sub>, each unit cell contains two Cr atoms; hence, there is only one possible antiferromagnetic state.</div>

Advances in Materials Science and Engineering

tab1

Table 1

Table 1: Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides 