Phonon and thermal expansion properties in Weyl semimetals MX (M = Nb, Ta; X = P, As): ab initio studies
Literature Information
Yaming Liu, Fengfei Rao
Weyl semimetal (WSM) is a new type of topological quantum material for future spintronic devices. Using the first-principles density functional theory, we systematically investigated the thermal expansion properties, and the temperature dependence of isovolume heat capacity and bulk modulus in WSMs MX (M = Nb, Ta; X = P, As). We also presented the phonon dispersion curves and its variation under stress in MX and the anisotropic thermal expansion properties due to the anisotropic crystal structure in WSMs have been predicted in our calculations. Intriguing, we found that the heat capacities increase more rapidly with increasing temperature in the low temperature region for all MX. Furthermore, our results showed that the thermal expansion properties are determined mainly by the isovolume heat capacity at low temperatures, while the bulk modulus has the major effect at high temperatures. These results are useful for applications of WSMs in electronic and spintronic devices.
Related Literature
Role of direct and inverted undoped spiro-OMeTAD–perovskite architectures in determining solar cells performances: an investigation via electrical impedance spectroscopy
Marianna Ambrico, Paolo F. Ambrico, Luisa De Marco, Rosabianca Iacobellis, Arianna D’Abramo, Teresa Ligonzo
DOI: 10.1039/C9CP00564A
Shape-selective synthesis of nanoceria for degradation of paraoxon as a chemical warfare simulant
Greta Camilla Magnano, Marie Alexandrine Bolzinger, Lucian Roiban, Frédéric Chaput, Isabelle Pitault, Stéphanie Briançon, Thierry Devers, Karine Masenelli-Varlot, Matthieu Bugnet, David Amans
DOI: 10.1039/C9CP00179D
Turing patterns on radially growing domains: experiments and simulations
Christopher Konow, Noah H. Somberg, Jocelyne Chavez, Irving R. Epstein, Milos Dolnik
DOI: 10.1039/C8CP07797E
Graphene–hBN non-van der Waals vertical heterostructures for four- electron oxygen reduction reaction
Pankaj Kumar Rastogi, Krishna Rani Sahoo, Pallavi Thakur, Rahul Sharma, Sumit Bawari, Ramakrishna Podila, Tharangattu N. Narayanan
DOI: 10.1039/C8CP06155F
Kinetics of the reactions of NO3 radical with alkanes
Li Zhou, Mahmoud Idir, Véronique Daële, Abdelwahid Mellouki
DOI: 10.1039/C8CP07675H
Theoretical predication of the high hydrogen evolution catalytic activity for the cubic and tetragonal SnP systems
Jingwei Liu, Guangtao Yu, Ran Zhang, Xuri Huang, Wei Chen
DOI: 10.1039/C9CP00618D
The study of rhenium pentacarbonyl complexes using single-atom chemistry in the gas phase
Yang Wang, Shiwei Cao, Fangli Fan, Jie Yang, Hiromitsu Haba, Yukiko Komori, Takuya Yokokita, Kouji Morimoto, Daiya Kaji, Andreas Türler
DOI: 10.1039/C8CP07844K
Comparison of hydrogen vacancies in KDP and ADP crystals: a combination of density functional theory calculations and experiment
Tingting Sui, Yafei Lian, Mingxia Xu, Lisong Zhang, Yanlu Li, Xian Zhao, Xinguang Xu, Xun Sun
DOI: 10.1039/C8CP07685E
Tuning oxygen electrocatalysis via strain on LaNiO3(001)‡
Simuck F. Yuk, Valentino R. Cooper
DOI: 10.1039/C8CP02405G
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.












![(3R,5R)-1-[(Benzyloxy)carbonyl]-5-methyl-3-piperidinecarboxylic acid structure (3R,5R)-1-[(Benzyloxy)carbonyl]-5-methyl-3-piperidinecarboxylic acid structure](https://static.chemtradehub.com/structs/126/1269757-29-0-c552.webp)

