Most nitride perovskites have been reported using computational prediction; very few have been synthesized experimentally. Using an improved quantum-mechanical model, we predicted that four hexavalent cations, Mo, Os, Po and Ru, can dope the nitride perovskites LaWN and LaReN, and we explain why most of the numerically predicted nitride perovskites are more difficult to synthesize than oxygen perovskites. Based on first principles, the calculated results for the structural and stable properties of the doped perovskites LaWBN (BMo, Os, Po and Ru) also confirm the accuracy of the improved model. The proposed model suggests that there are two potential barriers in nitride perovskites, whereas oxygen perovskites have one potential barrier and a potential well between the cations and anions. The numerical results show that the width of the potential well or second potential barrier plays a crucial role in the successful synthesis of perovskites. This model is of great value for the future synthesis of perovskites.

中文翻译：

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改进的量子力学模型用于评估氮化物和氧钙钛矿的困难合成

大多数氮化物钙钛矿已通过计算预测得到报道；很少有实验合成的。使用改进的量子力学模型，我们预测四种六价阳离子Mo、Os、Po和Ru可以掺杂氮化物钙钛矿LaWN和LaReN，并且我们解释了为什么大多数数值预测的氮化物钙钛矿比氧更难合成钙钛矿。基于第一性原理，掺杂钙钛矿LaWBN（BMo、Os、Po和Ru）的结构和稳定性能的计算结果也证实了改进模型的准确性。所提出的模型表明，氮化物钙钛矿中有两个势垒，而氧钙钛矿在阳离子和阴离子之间有一个势垒和一个势阱。数值结果表明势阱或第二势垒的宽度对于钙钛矿的成功合成起着至关重要的作用。该模型对于未来钙钛矿的合成具有重要价值。