Scholarlink

<p>Cupromanganite perovskites CaCu<sub>3</sub>Mn<sub>4-x</sub>Ti<sub>x</sub>O<sub>12</sub> (x = 0, 2 and 4) are investigated through DFT using WIEN2k software. Generalised gradient approximation (GGA), GGA plus Hubbard U and GGA plus modified Becke Johnson (mBJ) exchange potential are used to study cupromanganite perovskites. The estimated lattice parameters are found in closed resemblance with available experiments. Cupromanganite perovskites CaCu<sub>3</sub>Mn<sub>4</sub>O<sub>12</sub> is semiconductor with 0.93&#xa0;eV direct bandgap nature. The substitutions of Ti (x = 2 and 4) at Mn-site increase the bandgaps to 1.2 and 2.2&#xa0;eV respectively. The estimated optical parameters demonstrate that these cupromanganite perovskites are promising dielectric materials and potential candidate for optoelectronic applications. The magnetic nature is confirmed from the magnetic optimization and magnetic susceptibility plots which show that CaCu<sub>3</sub>Mn<sub>4</sub>O<sub>12</sub> and CaCu<sub>3</sub>Mn<sub>2</sub>Ti<sub>2</sub>O<sub>12</sub> are ferromagnetic whereas CaCu<sub>3</sub>Ti<sub>4</sub>O<sub>12</sub> is an antiferromagnetic material. Thermoelectric properties reveal that these perovskites are good thermoelectric materials.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Effects of Ti substitutions on the optoelectronic, magnetic and thermoelectric properties of cupromanganite CaCu3Mn4O12

  • 期刊论文

  • 发表日期：

    2026年7月7日

查看全文
  • Israr Ahmad,
  • Sahar Khan,
  • Zahid Ali,
  • Shahid Mehmood,
  • Mazhar Ali,
  • Hamad Ali

摘要

Cupromanganite perovskites CaCu3Mn4-xTixO12 (x = 0, 2 and 4) are investigated through DFT using WIEN2k software. Generalised gradient approximation (GGA), GGA plus Hubbard U and GGA plus modified Becke Johnson (mBJ) exchange potential are used to study cupromanganite perovskites. The estimated lattice parameters are found in closed resemblance with available experiments. Cupromanganite perovskites CaCu3Mn4O12 is semiconductor with 0.93 eV direct bandgap nature. The substitutions of Ti (x = 2 and 4) at Mn-site increase the bandgaps to 1.2 and 2.2 eV respectively. The estimated optical parameters demonstrate that these cupromanganite perovskites are promising dielectric materials and potential candidate for optoelectronic applications. The magnetic nature is confirmed from the magnetic optimization and magnetic susceptibility plots which show that CaCu3Mn4O12 and CaCu3Mn2Ti2O12 are ferromagnetic whereas CaCu3Ti4O12 is an antiferromagnetic material. Thermoelectric properties reveal that these perovskites are good thermoelectric materials.