High-pressure study of binary thorium compounds from first principles theory and comparisons with experiment

Kanchana, V.; Vaitheeswaran, G.; Svane, A.; Heathman, S.; Gerward, L.; Olsen, J. Staun

doi:10.1107/s2052520614010063

Cited by 14 publications

(2 citation statements)

References 35 publications

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“…He found that the transformation from B1 to B2 structure at high pressures about 200 GPa. Many researches on LaN [4][5][6][7][8] and ThN [9][10][11] were also reported to provide useful insight on the high-pressure properties by using first principle (FP) calculations. The structural phase transformation from B1 to B2 also is found in LaN [4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

First principle study on the predicted phase transition of MN (M = Zr, La and Th)

Wang

2019

J. Phys.: Condens. Matter

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First principle (FP) calculations were performed to systematically study the structural properties of ZrN, LaN and ThN with GGA correction. The ground state properties, wave velocities and Debye temperature of B1, P6 3 /mmc, Pnma and B2 phase in ZrN, LaN and ThN were investigated and agree well with other theoretical and experimental results. More importantly, some novel phases are predicted in these materials, i.e. with the increasing pressure the phase transition sequence in ZrN and ThN is found to be B1 → P6 3 /mmc → B2 phase, while in LaN, the sequence of B1 → Pnma → B2 is observed. Furthermore, our calculated elastic properties also confirm the prediction of phase transition under high pressure. These phase transitions arise from the optical phonon softening of B1 at around X, M and G points of Brillouin zone and P6 3 /mmc (or Pnma) structure at around G, and H-K points.

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Section: Introductionmentioning

confidence: 99%

First principle study on the predicted phase transition of MN (M = Zr, La and Th)

Wang

2019

J. Phys.: Condens. Matter

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“…These properties make them suitable for applications in nuclear reactors. Binary compounds of thorium has been studied at large scale due to their peculiar chemical and physical properties [21][22][23][24]. Yong Xu et al, reported that the thermoelectric performance of materials can be enhanced by tuning the size parameter in topological insulators [25].…”

Section: Introductionmentioning

confidence: 99%

Transport and topological properties of ThOCh(Ch: S, Se and Te) in bulk and monolayer: a first principles study

Sharma

Sreeparvathy

Anees

et al. 2019

J. Phys.: Condens. Matter

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The present study unveils the topological insulating nature of Th-based oxy-chalcogenides and their transport properties which are less explored. A systematic analysis of electronic, topological, mechanical, dynamical and thermoelectric properties of ThOCh (Ch: S, Se and Te) in bulk and monolayer is presented. The effect of spin–orbit coupling is found to be appreciable in ThOTe compared to ThOS and ThOSe, causing a strong topological nature in bulk ThOTe. The detailed analysis of electronic structure, Z2 topological invariant and conducting surface states support the strong topological nature in bulk ThOTe. From thermoelectric studies, ThOS and ThOSe are found to be good thermoelectric candidates with heavy carrier doping (around 1020 cm−3). To explore further, we have applied hydrostatic strain on bulk ThOCh and found that all the compounds are dynamically stable and show topological metallic behavior. The appearance of highly linearized Dirac points in the same energy range at different high symmetry points in the BZ indicate the presence of nodal line in ThOS and ThOSe without spin–orbit coupling and with the inclusion of spin–orbit coupling, the nodal line is found to be disappear. This variation in bands with and without spin–orbit coupling might indicate the topological nature in monolayer ThOCh. The thermoelectric calculations for monolayer shows an enhancement in electrical conductivity scaled by relaxation time by an order of ten compared to bulk and the carrier independent thermoelectric properties in monolayer might fetch good thermoelectric device applications. Overall, the present study explores yet another series of potential candidates for topological and thermoelectric properties in both bulk and layer forms.

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A Theoretical Study of Pressure-Induced Effects on Phase Transition and Elastic Properties of AsTh Compound

Çiftçi

Ateser

2019

Journal of Elec Materi

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High-pressure study of binary thorium compounds from first principles theory and comparisons with experiment

Abstract: High-pressure study of binary thorium compounds from first principles theory and comparisons with experiment Kanchana, V.; Vaitheeswaran, G.; Svane, A.; Heathman, S.; Gerward, Leif; Olsen, J. Staun

Cited by 14 publications

References 35 publications

First principle study on the predicted phase transition of MN (M = Zr, La and Th)

First principle study on the predicted phase transition of MN (M = Zr, La and Th)

Transport and topological properties of ThOCh(Ch: S, Se and Te) in bulk and monolayer: a first principles study

A Theoretical Study of Pressure-Induced Effects on Phase Transition and Elastic Properties of AsTh Compound

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