Khan Hukam, Sohail Mohammad, Khan Rajwali, Raman Nasir, Ullah Asad, Khan Aurangzeb, Alataway Abed, Dewidar Ahmed Z, Elansary Hosam O, Yessoufou Kowiyou
Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Khyber Pakhtunkhwa, Pakistan.
Department of Mathematics, University of Lakki Marwat, Lakki Marwat 28420, Khyber Pakhtunkhwa, Pakistan.
Materials (Basel). 2022 Aug 28;15(17):5942. doi: 10.3390/ma15175942.
Al-based fluoroperovskites compounds AlMF (M = Cr, B) are investigated computationally and calculated their elastic, structural, optical, and electrical properties in this study utilising TB-MBJ potential (also GGA+U for AlCrF) approximations, according to the Birch Murnaghan Equation curve and tolerance factor, these material are structurally cubic and stable. The IRelast algorithm is used to forecast elastic properties, and the outputs show that these compound are mechanically stable, anisotropic and ductile. AlBF has a metallic nature and overlapping states, while AlCrF have a narrow indirect band gap at (X-M) points of symmetry, with band gaps of 0.71 eV for AlCrF and zero eV for AlBF. The partial and total density of states are being used to determine the influences of different basic states to the conduction and valence bands (TDOS & PDOS). Investigation of Optical properties shows that these compounds have low refractive index and high absorption coefficient, conductivity, reflective coefficient at high energy ranges. Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries. Here we are using these compounds for first time and are examined using the computational method, which delivers a complete view into the different properties.
在本研究中，利用TB-MBJ势（对于AlCrF也采用GGA+U）近似对铝基氟钙钛矿化合物AlMF（M = Cr，B）进行了计算研究，并计算了它们的弹性、结构、光学和电学性质。根据Birch Murnaghan方程曲线和容差因子，这些材料在结构上是立方的且稳定。使用IR elast算法预测弹性性质，结果表明这些化合物在机械上是稳定的、各向异性的且具有延展性。AlBF具有金属性质和重叠态，而AlCrF在对称点（X-M）处有一个窄的间接带隙，AlCrF的带隙为0.71 eV，AlBF的带隙为零eV。使用态密度的部分和总量来确定不同基态对导带和价带（TDOS和PDOS）的影响。光学性质研究表明，这些化合物在高能范围内具有低折射率、高吸收系数、电导率和反射系数。由于间接带隙，这些化合物被认为可应用于导电行业。在此我们首次使用这些化合物并采用计算方法进行研究，该方法能全面了解其不同性质。
