First-Principles Calculations of Pressure-Induced Phase Transition of Lanthanide Mononitrides
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摘要: 利用基于密度泛函理论的第一性原理计算, 得到了常压下镧系氮化物的晶格常数，以及在压力作用下镧系氮化物从NaCl型结构(B1)到CsCl型结构(B2)转变的压力。并把考虑电子自旋极化与不考虑电子自旋极化作用的计算结果进行了对比，分析了4f电子对镧系氮化物这些强关联体系的压致结构转变压力的影响。结果显示：5个镧系元素的氮化物(GdN、TbN、DyN、HoN和ErN)从B1相到B2相转变的压力与电子自旋极化作用关系很大，而其它镧系氮化物的相变压力与电子自旋极化作用的关系很小。Abstract: The pressure-induced structure transformation and lattice parameters of lanthanide mononitrides were investigated using first-principles calculations based on density function theory.The effect of the 4f electrons spin polarization on the pressure-induced phase transition for lanthanide mononitrides was analyzed.The results show that 4f electrons spin polarization produces a tremendous influence on the pressure-induced structural transformation for GaN, TbN, DyN, HoN and ErN, while the effect is quite small for other lanthanide mononitrides.
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图 1 采用GGA+S算法计算得到的镧系氮化物发生从B1相到B2相结构转变的压力
Figure 1. Pressure-induced phase transition pressures of lanthanide mononitrides by GGA+S
表 1 镧系氮化物晶格常数本研究的计算结果、他人的实验结果与计算结果
Table 1. Calculated equilibrium lattice parameters a0 of LnN together with experimental and other theoretical values
LnN Lattice parameters a0/(nm) GGA GGA+S LDA LDA+S Exp. Other theory LaN 0.537 5 0.537 5 0.526 9 0.527 6 0.530 1[21] 0.530 7[5] CeN 0.506 5 0.523 1 0.501 4 0.505 7 0.501 3[22] 0.503 6[23] PrN 0.509 6 0.517 0 0.490 7 0.504 4 0.515 5[21] 0.507 9[23] NdN 0.502 7 0.517 9 0.488 7 0.505 8 0.512 3[21] 0.502 1[23] PmN 0.496 1 0.513 1 0.481 7 0.502 3 - 0.498 4[23] SmN 0.495 5 0.516 5 0.482 4 0.504 8 0.504 8[21] 0.494 7[23] EuN 0.494 1 0.516 8 0.480 0 0.504 6 0.501 4[21] 0.492 5[23] GdN 0.492 0 0.501 8 0.477 8 0.493 2 0.497 4[21] 0.497 4[24] TbN 0.495 6 0.475 7 0.478 2 0.470 9 0.493 3[21] 0.490 4[23] DyN 0.487 7 0.481 8 0.475 4 0.470 3 0.490 5[21] 0.487 4[23] HoN 0.489 4 0.485 6 0.474 3 0.472 1 0.487 4[21] 0.485 1[23] ErN 0.485 4 0.485 9 0.473 0 0.472 8 0.483 9[21] 0.478 9[23] TmN 0.483 2 0.483 6 0.470 9 0.470 9 0.480 9[21] 0.482 3[23] YbN 0.483 4 0.483 4 0.471 2 0.471 0 0.478 5[21] 0.482 5[23] LuN 0.484 0 0.483 0 0.473 9 0.473 1 0.476 6[21] 0.482 6[23] 
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表 2 镧系氮化物结构相变压力的计算结果、他人的实验结果与计算结果
Table 2. Transition pressure of LnN, together with experimental and other theoretical results
LnN pt/(GPa) GGA GGA+S LDA LDA+S Exp. Other theory LaN 65 61 57 58 >60[8] 26.9[4] CeN 53 55 57 47 65-70[11] 62[7], 88[10], 68[11] PrN 60 45 42 32 - - NdN 52 39 38 28 - - PmN 49 46 39 28 - 3.4[12] SmN 51 38 41 31 - - EuN 55 44 45 38 - - GdN 65 110 54 97 - - TbN 70 181 60 158 >43[13] >250[13], 136[10] DyN 77 160 68 140 - - HoN 88 144 77 130 - - ErN 95 140 95 122 - - TmN 106 106 98 98 - - YbN 137 137 127 127 - - LuN 325 320 330 325 - -
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