Electronic, magnetic and thermal properties of the NaCrBi_1−xP_x (x = 0, 0.25, 0.5, 0.75 and 1) compounds have been comprehensively investigated using first principles calculations to examine the effect of substituting P atoms into the Bi positions. The lattice constant reduces according to the P-composition increases. Spin-polarized band structures indicate that all the studied materials are half-metallic possessing the metallic spin-up channel and semiconductor spin-dn channel. The absence of spin-dn electronic states at the Fermi level vicinities gives place to a perfect spin-polarization of 100%, suggesting the spintronic applicability of materials studied here. The magnetic properties of the ternaries NaCrBi and NaCrP follow the Slater-Pauling rule. In all cases, mainly the Cr-3d state exchange splitting produces the magnetism, which displays an antiparallel alignment with the Bi and P atoms. Finally, the thermal properties are calculated in a wide temperature range up to 900 K, and the effect of P-substitution is analyzed.

NaCrBi _{1− x} P _x的电子，磁和热性能（x = 0、0.25、0.5、0.75和1）化合物已使用第一原理计算进行了全面研究，以研究将P原子取代为Bi位置的影响。晶格常数随着P组成的增加而降低。自旋极化带结构表明，所有研究的材料均为半金属，具有金属自旋通道和半导体自旋dn通道。在费米能级附近不存在自旋dn电子态，这使100％的自旋极化完全发生，这表明此处研究材料的自旋电子适用性。三元NaCrBi和NaCrP的磁性遵循Slater-Pauling规则。在所有情况下，主要是Cr-3d状态交换分裂都会产生磁力，该磁力与Bi和P原子呈反平行排列。最后，