In this research, the effects of negative chemical pressure on various physical properties of SrFeO₃ were investigated by partially substituting larger Mo at smaller Fe-site. The calculated lattice parameters exhibited a linear increasing trend according to the Vegard’s rule with increasing doping of Mo confirmed the existence of negative chemical pressure within the compound. The calculated formation enthalpy as well as elastic constants that satisfied the Born criteria ensured the structural and mechanical stability, respectively, of our system under varied doping of Mo. In addition, the mechanical properties, including the elastic moduli, Pugh’s ratio, Poisson’s ratio, hardness, and machinability index, were also successfully investigated and noticeably affected by the negative chemical pressure induced by doping. Moreover, it would be possible to tune the band structure of SrFeO₃ by partially substituting Mo at Fe-site. The accumulation of electron carriers in the vicinity of Fermi level was increased with the increment of doping level, which was justified by DOS calculations. More interestingly, the flat bands close to the Fermi level predicted the superconducting nature of this compound (both undoped and doped) under study.

在这项研究中，负化学压力对SrFeO ₃各种物理性能的影响通过在较小的Fe位置部分替代较大的Mo进行了研究。根据Vegard法则，随着Mo的掺杂增加，计算出的晶格参数呈现出线性增加的趋势，这证实了化合物内存在负化学压力。计算得出的形成焓和满足Born标准的弹性常数分别确保了在不同的Mo掺杂下我们系统的结构和机械稳定性。此外，力学性能包括弹性模量，Pugh比，泊松比，硬度和可加工性指标也得到了成功的研究，并受到掺杂引起的负化学压力的显着影响。而且，可以调谐SrFeO ₃的能带结构通过在Fe部位部分取代Mo。费米能级附近的电子载流子的积累随着掺杂能级的增加而增加，这通过DOS计算证明是合理的。更有趣的是，接近费米能级的平坦带预示了该化合物（未掺杂和掺杂）的超导性质。