Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal

Wang, Yong; Wang, Junjie; Hermann, Andreas; Liu, Cong; Gao, Hao; Tosatti, Erio; Wang, Hui-Tian; Xing, D. Y.; Sun, Junqiang

doi:10.1103/physrevx.11.011006

Cited by 26 publications

(27 citation statements)

References 74 publications

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“…Similarly to the simulations obtained by Wang et al 36 , the present calculations reproduce qualitatively the experimental phase boundary reported by Anzellini et al 6 . However, they seem to underestimate the Ca-I/Ca-II transition pressure.…”

Section: Resultssupporting

confidence: 89%

“…This is in agreement with the Ca-II phase reported at high T in the same P range from the resistively-heated experiments 6 . The present results also agree with previous studies where melting was determined using the speckle method 8 and calculated via ab initio molecular dynamic simulations 36 . All those methods found that Ca has a flat melting curve from 5 to 30 GPa, being the melting T basically not affected by P in this pressure range.…”

Section: Discussionsupporting

confidence: 93%

“…Figure 4. Phase diagram of Ca as obtained with the present first principle calculation (empty symbols and pink continuous line) and a previous study based on ab initio molecular dynamics simulation36 (dashed black line and light blue triangle) and a high P-T experiment (dashed black lines)6 . The different symbols used in the graph represent the three different approaches used for the simulations.…”

mentioning

confidence: 71%

“…Phase diagram of Ca as measured (light blue, green and gold symbols) and simulated (empty purple squares, brown triangles and green diamond symbols) in the present study, compared to previous experimental results obtained in DAC from resistive 6 and laser-heating 8 experiments and in piston-cylinder apparatus 9 . Results obtained from ab initio molecular dynamic simulations are also reported for comparison 36 . 36 (dashed black line and light blue triangle) and a high P-T experiment (dashed black lines) 6 .…”

Section: Resultsmentioning

confidence: 99%

“…Results obtained from ab initio molecular dynamic simulations are also reported for comparison 36 . 36 (dashed black line and light blue triangle) and a high P-T experiment (dashed black lines) 6 . The different symbols used in the graph represent the three different approaches used for the simulations.…”

Section: Resultsmentioning

confidence: 99%

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Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

Anzellini

Pozzo

Errandonea

2021

Sci Rep

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In this work, the melting line of calcium has been characterized both experimentally, using synchrotron X-ray diffraction in laser-heated diamond-anvil cells, and theoretically, using first-principles calculations. In the investigated pressure and temperature range (pressure between 10 and 40 GPa and temperature between 300 and 3000 K) it was possible to observe the face-centred phase of calcium and to confirm (and characterize for the first time at these conditions) the presence of the body-centred cubic and the simple cubic phase of calcium. The melting points obtained with the two techniques are in excellent agreement. Furthermore, the present results agree with the only existing melting line of calcium obtained in laser-heated diamond anvil cells, using the speckle method as melting detection technique. They also confirm a flat slope of the melting line in the pressure range between 10 and 30 GPa. The flat melting curve is associated with the presence of the solid high-temperature body-centered cubic phase of calcium and to a small volume change between this phase and the liquid at melting. Reasons for the stabilization of the body-centered face at high-temperature conditions will be discussed.

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Section: Resultssupporting

confidence: 89%

Section: Discussionsupporting

confidence: 93%

mentioning

confidence: 71%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

Anzellini

Pozzo

Errandonea

2021

Sci Rep

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Spontaneous Hybrid Nano‐Domain Behavior of the Organic–Inorganic Hybrid Perovskites

Tuo¹,

Wang³

et al. 2023

Adv Funct Materials

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In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to fascinating phenomena, such as large polarons, dynamic Rashba–Dresselhaus effects, etc. In this paper, deep potential molecular dynamics (DPMD) is employed, a large‐scale MD simulation scheme with DFT accuracy, to study hybrid perovskites formamidinium lead iodide (FAPbI3) and methylamonium lead iodide (MAPbI3). A spontaneous hybrid nano‐domain behavior, namely multiple molecular rotation nano‐domains embedded into a single [PbI6]4− octahedra rotation domain, is first discovered at low temperatures. The behavior originates from the interplay between the long range order of molecular rotation and local lattice deformation, and clarifies the puzzling structural features of FAPbI3 at low temperatures. The work provides new insights into the structural characteristics and stability of hybrid perovskite, as well as new ideas for the structural characterization of organic–inorganic coupled systems.

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Comparative Analysis for the Behavior of Beryllium and Magnesium Crystals at Ultrahigh Pressures

Smirnov

2024

Physica Status Solidi (b)

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The article presents ab initio calculation results on the structural‐phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multiterapascal regime). Magnesium is shown to undergo a number of structural transformations which markedly reduce the crystal packing factor. As for beryllium, its high‐pressure body‐centered cubic phase remains stable even under ultrahigh pressures. Changes in the electronic structure of Be and Mg crystals under compression are analyzed and some interesting effects are revealed. Specifically, a narrow bandgap appears in the electronic structure of magnesium under pressures above 2.5 TPa. For the metals of interest, pressure‐temperature diagrams are constructed and compared with available experimental and theoretical results from other investigations.

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Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal

Cited by 26 publications

References 74 publications

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

Spontaneous Hybrid Nano‐Domain Behavior of the Organic–Inorganic Hybrid Perovskites

Comparative Analysis for the Behavior of Beryllium and Magnesium Crystals at Ultrahigh Pressures

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