Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation

Sahoo, Bijaylaxmi; Mukherjee, D.; Joshi, K. D.; Kaushik, T. C.; Gupta, Satish C.

doi:10.1063/1.4947623

Cited by 2 publications

(6 citation statements)

References 19 publications

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“…This is taken to indicate that the linear trend is not valid for the heavier lanthanides, and the trend instead curves upwards. Such a behavior is further supported by a theoretical study suggesting a B1 to B10 transition in LuN at ∼240 GPa, 21,22 vastly above the transition pressure predicted from the simple linear trend.…”

Section: B Transition Pressures For the B1 To B10 Transition And Pres...supporting

confidence: 61%

“…In addition, we include the available theoretical literature, which reports a predicted B1 to B10 structural transition pressure, [16][17][18]46 except for LuN, which is predicted to have a transition pressure at 240 GPa. 21,22 Here, the effect of the chemical pressure can be clearly observed. The B10 transition pressure increases with lanthanide atomic number and is found to be 43(3) GPa for NdN, 60(2) GPa for SmN, 68(2) GPa for EuN, and 83.4(8) GPa for GdN.…”

Section: B Transition Pressures For the B1 To B10 Transition And Pres...mentioning

confidence: 83%

“…20 Black crosses represent theoretically predicted B1-B10 transition pressures, [16][17][18]46 excluding the predicted pressure for LuN at 240 GPa. 21,22 Black solid and dotted line: If CeN is considered a special case, there is a clear linear increase in transition pressure as the atomic number is increased, described by the linear relation: P B10 (GPa) = a ⋅ (Z-57) + b, with Z being the atomic number. The fitting parameters, a and b, are determined within the 95% confidence bounds as a = [6.60; 9.87] and b = [13.8; 28.6].…”

Section: (B)mentioning

confidence: 99%

“…16 This result was in accordance with two theoretical papers that predicted this phase to be stable by calculations of the phonon dispersion within the density functional theory (DFT) framework. 17,18 As a result, a B1 to B10 transition has now been experimentally observed for the first three members of the LnN series, LaN, 19 CeN, 16 and PrN, 20 while theoretical studies on LuN 21,22 indicate a B1 to B10 phase transition at ∼240 GPa. This suggests that the pressure-induced structural transition could be a common feature throughout the LnN series.…”

Section: Introductionmentioning

confidence: 95%

“…Experimentally observed transition pressure (black filled squares) and B1 transition volume (red filled triangles) vs lanthanide atomic number from this work including experimental literature values for the transition pressure (open black squares) and B1 transition volume (open red triangles) on LaN,19 CeN (two different PTMs)16 and PrN 20. Black crosses represent theoretically predicted B1-B10 transition pressures,[16][17][18]46 excluding the predicted pressure for LuN at 240 GPa 21,22. Black solid and dotted line: If CeN is considered a special case, there is a clear linear increase in transition pressure as the atomic number is increased, described by the linear relation: P B10 (GPa) = a ⋅ (Z-57) + b, with Z being the atomic number.…”

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confidence: 99%

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Experimental equation of state of 11 lanthanide nitrides (NdN to LuN) and pressure induced phase transitions in NdN, SmN, EuN, and GdN

Ehrenreich-Petersen

Nielsen

Bremholm

2020

Journal of Applied Physics

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Through an extensive data analysis of powder X-ray diffraction data obtained at pressures up to at least 78 GPa, we report the experimental equations of state for all lanthanide nitrides between NdN and LuN, excluding the radioactive Pm. By fitting the obtained unit cell volumes as a function of pressure with the third order Birch-Murnaghan equation of state, we find that the bulk modulus increases with an increasing lanthanide number from K 0 = 146(12) GPa for NdN to 182(7) GPa in EuN. Hereafter, the bulk modulus reaches a plateau for the rest of the series except for TmN which has a lower bulk modulus. We find that the first derivative of the bulk modulus is around 4 for all compounds except TbN, which displays a significantly different compression behavior. In addition, we find a B1 to B10 pressure-induced phase transition in NdN, SmN, EuN, and GdN at increasingly higher pressures. In fact, we observe that the onset pressure of the phase transition increases linearly with Ln atomic number. From TbN and onwards, we do not observe any sign of a B1 to B10 transition indicating that the transition pressure exceeds the studied pressure range. Therefore, we believe that, for the heavier lanthanides, the linear relationship between the onset pressure and the lanthanide number does not hold and even higher pressures are needed to observe the transition. This coherent study of the series of lanthanide nitrides offers a unique opportunity for benchmark studies of computational methods applied to compounds with 4f electrons.

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Section: B Transition Pressures For the B1 To B10 Transition And Pres...supporting

confidence: 61%

Section: B Transition Pressures For the B1 To B10 Transition And Pres...mentioning

confidence: 83%

Section: (B)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 95%

mentioning

confidence: 99%

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Experimental equation of state of 11 lanthanide nitrides (NdN to LuN) and pressure induced phase transitions in NdN, SmN, EuN, and GdN

Ehrenreich-Petersen

Nielsen

Bremholm

2020

Journal of Applied Physics

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Cryogenic Memory Elements using Rare Earth Nitrides

Devese¹

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The rare earth nitrides (RENs) are a series of intrinsically ferromagnetic semiconductors with a range of contrasting magnetic properties across the series due to the filling of their 4f electron orbitals. The electrical conductivity of the RENs can be tuned via nitrogen vacancy doping to achieve conductivities ranging from insulating to metallic-like. It is these properties that have prompted their use in memory device structures in recent years, with the potential for integration with superconducting computing in the future. We report on the potential use of the RENs as ferromagnetic (FM) layers in tunnelling magnetoresistance (TMR) and giant magnetoresistance (GMR) device structures for non-volatile memory storage devices. In this thesis, we present a study on the use of gadolinium nitride and dysprosium nitride as the ferromagnetic layers in a range of device structures including magnetic tunnel junctions (MTJs) and in-plane conduction devices based on the giant magnetoresistance effect. First, we have fabricated and characterised GdN/AlN/GdN/Gd and GdN/GaN/GdN/Gd MTJ structures with a maximum TMR of 135% at 5 K for magnetic fields of ±8 T. The maximum difference in resistance between the high- and low-resistance states – corresponding to the anti-aligned and aligned magnetisation states – at 0 T was ~0.53%. Following this, magnetic tunnel junctions and GMR-style devices have been fabricated using gadolinium nitride and dysprosium nitride as the two FM layers. In the MTJ, lutetium nitride was used as the tunnel barrier material (GdN/LuN/DyN), while in the GMR-style devices, Lu and Al were separately used as the conductive exchange blocking layers (GdN/Lu/DyN and GdN/Al/DyN). A maximum difference in resistance states of ~1.2% and ~0.04% at 0 T was observed at 5 K for the MTJ and GMR-style devices respectively. This is the first time that a difference in resistance between the aligned and anti-aligned configuration has been observed for these device structures in the absence of an external magnetic field, demonstrating the use of GdN and DyN in such non-volatile memory elements. We also report electrical transport and optical spectroscopy measurements on a series of lutetium nitride thin films variously doped with nitrogen vacancies, along with the computed band structures of stoichiometric and nitrogen vacancy doped LuN. Here, we bridge the void between computation and experiment with a combined study of LuN focusing on its electronic properties. We find that stoichiometric LuN is a semiconductor with an optical bandgap of ∼1.7 eV. Its conductivity can be controlled by doping with nitrogen vacancies, which results in defect states at the conduction band minimum and valence band maximum. These results not only provide information on LuN but also help underpin understanding of the electronic properties of the entire rare earth nitride series.

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Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation

Cited by 2 publications

References 19 publications

Experimental equation of state of 11 lanthanide nitrides (NdN to LuN) and pressure induced phase transitions in NdN, SmN, EuN, and GdN

Experimental equation of state of 11 lanthanide nitrides (NdN to LuN) and pressure induced phase transitions in NdN, SmN, EuN, and GdN

Cryogenic Memory Elements using Rare Earth Nitrides

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