FIRST PRINCIPLE STUDY OF STRUCTURAL, ELECTRONIC, ELASTIC AND OPTICAL PROPERTIES OF TIXF3 (X = AG AND PD) EMPLOYING ACCURATE TB-MBJ APPROACH
Calcium titanate (CaTi03) is the chemical formula for natural occurring perovskite mineral [1]. Because of low refractive index, this fluoride-type material can be used for defense system, anti-reflection coating and in optics. Bulk modulus (B0) shows the stiffness of the materials, which is greater...
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| Veröffentlicht in: | Fluoride 2023-10, Vol.56 (4), p.351-365 |
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| creator | Tahir, Muhammad Husain, Mudasser Rahman, Nasir Sohaibl, Mohammad Khan, Rajwali Neffati, Riadh Murtaza, Ghulam Khan, Abid Ali Iqbal, Anwar Ullah, Asad Khan, Aurangzeb |
| description | Calcium titanate (CaTi03) is the chemical formula for natural occurring perovskite mineral [1]. Because of low refractive index, this fluoride-type material can be used for defense system, anti-reflection coating and in optics. Bulk modulus (B0) shows the stiffness of the materials, which is greater for TlAgF3 as compared for TlPdF3. [...]the TlAgF3 is more soft and ductile as compared to TlPdF3. [...]TlPdF3 are metallic in nature [8]. The inner state electrons of Tl, Pd and F atoms in the Conduction band, the lowest energy band lies at 2.3 eV above Fermi level. |
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| subjects | Crystal structure Electrons Energy Fluorides Investigations Optical properties Optics Optimization Physics Symmetry |
| title | FIRST PRINCIPLE STUDY OF STRUCTURAL, ELECTRONIC, ELASTIC AND OPTICAL PROPERTIES OF TIXF3 (X = AG AND PD) EMPLOYING ACCURATE TB-MBJ APPROACH |
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