Structure and electronic properties of MNO3 (M: Li, Na, K, NH4) under pressure: DFT-D study

Korabel’nikov, D. V.; Zhuravlev, Yu. N.

doi:10.1016/j.jpcs.2015.08.002

Cited by 15 publications

(13 citation statements)

References 67 publications

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“…It can be seen that, in contrast to anhydrates, 27,28 the band gaps of LNT and LPT trihydrates decrease with pressure (Figure 6). The changes of LPT band gap are more substantial than the changes of LNT.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…It should be noted that bulk moduli for hydrates under consideration are ∼1.5−2 times less than for the corresponding anhydrates. 27,28 As it can be seen from Figure 2, the linear compressibility of lithium perchlorate trihydrate along the crystallographic axes is anisotropic. For c-axis the compressibility is maximum and for b-axis is minimum.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…The calculated overall charge of nitrate anion for LNT decreases by 0.124 |e| compared to that of the LiNO 3 anhydrate one. 27 On the other hand, LNT hydrate water molecules w1 anhydrate ones. 28 Therefore, ionicity decreases.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Anisotropy compressibility and band gap increase with pressure have also been established for lithium nitrate, lithium and sodium perchlorate. 27,28 At the same time NLC effects for LiNO 3 , LiClO 4 , and NaClO 4 have not been observed. It is interesting to study the influence of crystal water on the structural and electronic properties of the oxyanionic crystals.…”

Section: ■ Introductionmentioning

confidence: 92%

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Compressibility Anisotropy and Electronic Properties of Oxyanionic Hydrates

Korabel’nikov

Zhuravlev

2017

J. Phys. Chem. A

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The structural and electronic properties of oxyanionic crystalline hydrates, LiNO·3HO, LiClO·3HO, and NaClO·HO, have been studied using density functional theory including van der Waals interactions. It is established that the linear compressibility of lithium perchlorate trihydrate is anisotropic (a < c) and positive, while lithium nitrate trihydrate and sodium perchlorate monohydrate demonstrate negative linear compressibility along the b and c axes, respectively. Deformation of Ow-H···O hydrogen bonding motifs is correlated with the negative linear compressibility. The band gaps of lithium nitrate and lithium perchlorate trihydrates decrease with pressure, whereas the band gap of sodium perchlorate monohydrate increases.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 92%

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Compressibility Anisotropy and Electronic Properties of Oxyanionic Hydrates

Korabel’nikov

Zhuravlev

2017

J. Phys. Chem. A

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“…Overall, the agreement between our calculations and the experimental values are good. A number of previous calculations of the structure of LiNO 3 have been carried out also using DFT-D [11,12]. These prior calculations found comparable lattice constants, less than 1 % larger, albeit using an earlier version of the DFT-D two-body corrections.…”

Section: Phonons and Quasiparticlesmentioning

confidence: 99%

Resonant x-ray emission and valence-band lifetime broadening in LiNO3

et al. 2019

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X-ray absorption and resonant inelastic x-ray scattering measurements are carried out on lithium nitrate LiNO3. The σ orbitals around the nitrogen atoms exhibit a large lifetime effect. Experimentally, this is manifest as an apparent weakening of the x-ray emission signal from these states, but a closer examination shows that instead it is due to extreme broadening. This echos previous studies on ammonium nitrate, which, despite large differences in the cation and space group, showed a similar effect associated with the nitrate. Using first-principles GW self-energy and Bethe-Salpeter equation calculations we show that this effect is due in part to short quasi-hole lifetimes for the orbitals constituting the NO σ bonds.

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First-Principles Study of the Elastic Properties of Nitrates

Korabel’nikov

Zhuravlev

2017

Russ Phys J

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Structure and electronic properties of MNO3 (M: Li, Na, K, NH4) under pressure: DFT-D study

Cited by 15 publications

References 67 publications

Compressibility Anisotropy and Electronic Properties of Oxyanionic Hydrates

Compressibility Anisotropy and Electronic Properties of Oxyanionic Hydrates

Resonant x-ray emission and valence-band lifetime broadening in LiNO3

First-Principles Study of the Elastic Properties of Nitrates

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