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The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF3. A quantum mechanical investigation
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-11-06 , DOI: 10.1039/d1cp03816h Fabien Pascale 1 , Philippe D'Arco 2 , Roberto Dovesi 3
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-11-06 , DOI: 10.1039/d1cp03816h Fabien Pascale 1 , Philippe D'Arco 2 , Roberto Dovesi 3
Affiliation
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Many space groups are proposed in the literature for the KMnF3 perovskite (see, for example, Knight et al., J. Alloys Compd., 2020, 842, 155935), ranging from cubic (C) (Pm![[3 with combining macron]](https://www.rsc.org/images/entities/char_0033_0304.gif)
m) to tetragonal (T) (
or I4/m) down to orthorhombic (O) (Pbnm). The relative stability ΔE of these phases, both ferromagnetic (FM) and antiferromagnetic (AFM), has been investigated quantum mechanically by using both the B3LYP hybrid functional and the Hartree–Fock Hamiltonian, an all-electron Gaussian type basis set and the CRYSTAL code. The O phase is slightly more stable than the T phase which in turn is more stable than the C phase, in agreement with experimental evidence. The C to T to O transition is accompanied by a volume reduction. The mechanism of stabilization of the AFM solution with respect to the FM one is discussed. Spin density maps and profiles, Mulliken charges, magnetic moments and bond population data are used for supporting the proposed mechanism. The IR and Raman spectra of the FM and AFM C, T and O cells are discussed; the only noticeable difference between the C, T and O spectra appears at wavenumbers lower than 150 cm−1. The effect of pressure is also explored in the 0–20 GPa interval. The stability order (O > T > C) at 0 GPa persists also at high pressure, and the differences between the phases increase.
中文翻译：
KMnF3 的铁磁和反铁磁相（立方相、四方相、正交相）。量子力学研究
文献中为 KMnF 3钙钛矿提出了许多空间群（例如，参见 Knight等人，J. Alloys Compd. , 2020, 842 , 155935），范围从立方 (C) ( Pmm ) 到四方 ( T) (或I 4/ m ) 下降到正交 (O) ( Pbnm )。相对稳定性ΔE已经通过使用 B3LYP 混合泛函和 Hartree-Fock 哈密顿量、全电子高斯型基组和 CRYSTAL 代码对这些相中的铁磁 (FM) 和反铁磁 (AFM) 进行了量子力学研究。与实验证据一致，O 相比 T 相稍微稳定，而 T 相又比 C 相更稳定。C 到 T 到 O 的转变伴随着体积的减少。讨论了 AFM 解决方案相对于 FM 解决方案的稳定机制。自旋密度图和剖面图、马利肯电荷、磁矩和键布居数据用于支持所提出的机制。讨论了 FM 和 AFM C、T 和 O 电池的红外和拉曼光谱；C之间唯一明显的区别，-1。在 0-20 GPa 区间也探讨了压力的影响。0 GPa 下的稳定顺序 (O > T > C) 在高压下也持续存在，并且相之间的差异增加。
更新日期：2021-11-24
m) to tetragonal (T) ( or I4/m) down to orthorhombic (O) (Pbnm). The relative stability ΔE of these phases, both ferromagnetic (FM) and antiferromagnetic (AFM), has been investigated quantum mechanically by using both the B3LYP hybrid functional and the Hartree–Fock Hamiltonian, an all-electron Gaussian type basis set and the CRYSTAL code. The O phase is slightly more stable than the T phase which in turn is more stable than the C phase, in agreement with experimental evidence. The C to T to O transition is accompanied by a volume reduction. The mechanism of stabilization of the AFM solution with respect to the FM one is discussed. Spin density maps and profiles, Mulliken charges, magnetic moments and bond population data are used for supporting the proposed mechanism. The IR and Raman spectra of the FM and AFM C, T and O cells are discussed; the only noticeable difference between the C, T and O spectra appears at wavenumbers lower than 150 cm−1. The effect of pressure is also explored in the 0–20 GPa interval. The stability order (O > T > C) at 0 GPa persists also at high pressure, and the differences between the phases increase.
中文翻译：
KMnF3 的铁磁和反铁磁相（立方相、四方相、正交相）。量子力学研究
文献中为 KMnF 3钙钛矿提出了许多空间群（例如，参见 Knight等人，J. Alloys Compd. , 2020, 842 , 155935），范围从立方 (C) ( Pm
m ) 到四方 ( T) (或I 4/ m ) 下降到正交 (O) ( Pbnm )。相对稳定性ΔE已经通过使用 B3LYP 混合泛函和 Hartree-Fock 哈密顿量、全电子高斯型基组和 CRYSTAL 代码对这些相中的铁磁 (FM) 和反铁磁 (AFM) 进行了量子力学研究。与实验证据一致，O 相比 T 相稍微稳定，而 T 相又比 C 相更稳定。C 到 T 到 O 的转变伴随着体积的减少。讨论了 AFM 解决方案相对于 FM 解决方案的稳定机制。自旋密度图和剖面图、马利肯电荷、磁矩和键布居数据用于支持所提出的机制。讨论了 FM 和 AFM C、T 和 O 电池的红外和拉曼光谱；C之间唯一明显的区别，-1。在 0-20 GPa 区间也探讨了压力的影响。0 GPa 下的稳定顺序 (O > T > C) 在高压下也持续存在，并且相之间的差异增加。
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