Akter Tasmi, Islam Jahirul, Hossain Kamal, Rabu Rabeya Akter
Department of Materials Science and Engineering, Khulna University of Engineering & Technology, Khulna-9203, Bangladesh.
Department of Physics, Khulna University of Engineering & Technology, Khulna-9203, Bangladesh.
Heliyon. 2024 Dec 17;11(1):e41315. doi: 10.1016/j.heliyon.2024.e41315. eCollection 2025 Jan 15.
Clinopyroxene is a subgroup of pyroxene that is found in a variety of igneous and metamorphic rocks. This study investigates the structural, mechanical, electronic, optical, and thermal characteristics of CaTGeO (T = Mn, Fe, Co) using density functional theory. These structures' lattice parameters have been optimized using GGA-PBE, GGA-PBESOL, and LDA exchange-correlation functionals, where all these structures are found to be stable in monoclinic symmetry having a little variation with experimental results. All the structures are mechanically stable and ductile in nature. The CaFeGeO has the highest melting point and Debye temperature among the three structures. The electronic band diagram and spin-polarized PDOS of these structures confirm the half-metallic nature of all three structures. The half-metallic band gaps of CaTGeO (T = Mn, Fe, Co) are 3.05, 1.69, 1.99 eV in GGA + U and 2.88, 1.52, 1.78 eV in the LDA + U method, respectively. CaMnGeO is metallic in the spin-up state, whereas both CaFeGeO and CaMnGeO are metallic in the spin-down state. Refractive indices and dielectric functions of these structures ensure the transparency of CaTGeO (T = Mn, Fe, Co) clinopyroxenes around 28.5 eV photon energy. These structures possess the highest reflectivity and absorption coefficients in the UV region. These salient features of these structures suggest that the spintronics and optoelectronics industries may benefit from these clinopyroxene structures in the future.
单斜辉石是辉石的一个亚类，存在于各种火成岩和变质岩中。本研究使用密度泛函理论研究了CaTGeO（T = Mn、Fe、Co）的结构、力学、电子、光学和热学特性。这些结构的晶格参数已使用GGA-PBE、GGA-PBESOL和LDA交换关联泛函进行了优化，发现所有这些结构在单斜晶系中都是稳定的，与实验结果略有差异。所有结构在力学上都是稳定的，并且本质上是延性的。在这三种结构中，CaFeGeO具有最高的熔点和德拜温度。这些结构的电子能带图和自旋极化PDOS证实了所有三种结构的半金属性质。CaTGeO（T = Mn、Fe、Co）在GGA + U方法中的半金属带隙分别为3.05、1.69、1.99 eV，在LDA + U方法中分别为2.88、1.52、1.78 eV。CaMnGeO在自旋向上状态下是金属性的，而CaFeGeO和CaCoGeO在自旋向下状态下都是金属性的。这些结构的折射率和介电函数确保了CaTGeO（T = Mn、Fe、Co）单斜辉石在约28.5 eV光子能量附近的透明度。这些结构在紫外区域具有最高的反射率和吸收系数。这些结构的这些显著特征表明，自旋电子学和光电子学行业未来可能会从这些单斜辉石结构中受益。
