Exploring correlation effects and volume collapse during electride dimensionality change in Ca2N
Literature Information
Artem R. Oganov
We investigate the role of interstitial electronic states in the metal-to-semiconductor transition and the origin of the volume collapse in Ca2N during the pressure-induced phase transitions accompanied by changes of electride subspace dimensionality. Our findings highlight the importance of correlation effects in the electride subsystem as an essential component of the complex phase transformation mechanism. By employing a simplified model that incorporates the distortion of the local environment surrounding the interstitial quasi-atom (ISQ) which emerges under pressure and solving this model by Dynamical Mean Field Theory (DMFT), we successfully reproduced the evolution between the metallic and semiconducting phases and captured the remarkable volume collapse. Central to this observation is a significant enhancement of the localization of excess electrons and the emergence of antiferromagnetic pairing among them, leading to a spin-state transition with a notable reduction in the magnetic moment on the interstitial states.
Related Literature
Insights into acid dissociation of HCl and HBr with internal electric fields
Manjusha Boda, G. Naresh Patwari
DOI: 10.1039/C6CP08870H
A Pr3+ doping strategy for simultaneously optimizing the size and near infrared persistent luminescence of ZGGO:Cr3+ nanoparticles for potential bio-imaging
Zheng Gong, Yuxue Liu, Jian Yang, Duanting Yan, Hancheng Zhu, Chunguang Liu, Changshan Xu, Hong Zhang
DOI: 10.1039/C7CP02909H
Edge-defect induced spin-dependent Seebeck effect and spin figure of merit in graphene nanoribbons
Qing-Bo Liu, Dan-Dan Wu, Hua-Hua Fu
DOI: 10.1039/C7CP05621D
The aromaticity of dicupra[10]annulenes
Rafael Grande-Aztatzi, Jose M. Mercero, Jesus M. Ugalde
DOI: 10.1039/C7CP00092H
Exploring viscosity, polarity and temperature sensitivity of BODIPY-based molecular rotors
Aurimas Vyšniauskas, Ismael López-Duarte, Nicolas Duchemin, Thanh-Truc Vu, Yilei Wu, Ekaterina M. Budynina, Yulia A. Volkova, Eduardo Peña Cabrera, Diana E. Ramírez-Ornelas, Marina K. Kuimova
DOI: 10.1039/C7CP03571C
Structure relaxation via long trajectories made stable
Chengyu Hou, Xiaoliang Ma, Lin Ye, Li Chang, Liping Shi, Xiaodong He
DOI: 10.1039/C7CP04838F
Nonexponential kinetics of ion pair dissociation in electrofreezing water
Mohammad Alaghemandi
DOI: 10.1039/C7CP04572G
Defocused dark-field orientation imaging of single gold microrods on synthetic membranes
Junho Lee, Ji Won Ha
DOI: 10.1039/C7CP04714B
Structure and thermal relaxation of network units and crystallization of lithium silicate based glasses doped with oxides of Al and B
Hugo R. Fernandes, Bertrand Doumert, Lionel Montagne, José M. F. Ferreira
DOI: 10.1039/C7CP01690E
Water and hexane in an ionic liquid: computational evidence of association under high pressure
A. Mariani, L. Gontrani
DOI: 10.1039/C6CP08450H
You might also like
How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?
2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...
Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?
2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...
What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?
When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...
What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?
When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?
3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...
What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?
(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...
What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?
Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![(1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure (1R,6R)-6-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-cyclohexene-1-carboxylic acid structure](https://static.chemtradehub.com/structs/865/865689-24-3-5fef.webp)
![Methyl 2-[5-(3-Phenoxyphenyl)-2H-tetrazol-2-yl]acetate structure Methyl 2-[5-(3-Phenoxyphenyl)-2H-tetrazol-2-yl]acetate structure](https://static.chemtradehub.com/structs/130/1305320-60-8-84b4.webp)


