Crystal structure of sodium dipotassium arsenide, NaK2As

Kerber, H.; Deiseroth, H. J.; Walther, R.

doi:10.1524/ncrs.1998.213.14.502

Zeitschrift Für Kristallographie - New Crystal Structures

1998

DOI: 10.1524/ncrs.1998.213.14.502

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Crystal structure of sodium dipotassium arsenide, NaK2As

H. Kerber¹,

H. J. Deiseroth²,

R. Walther³

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2014

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“…1(e and h). It needs to be emphasized that K 3 Bi was experimentally suggested to crystallize in this P6 3 cm structure 26 . A complete description of that structure can be referred to Olofsson's detailed discussion 25 .…”

mentioning

confidence: 96%

The three-dimensional topological Dirac semimetal Na$_3$Bi: the ground state phase

Cheng¹,

Li²,

Chen³

et al. 2014

Preprint

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By means of first-principles calculations, we found that the early characterized three-dimensional topological bulk Dirac semimetal of the P6 3 /mmc Na 3 Bi is dynamically unstable at the ground state due to the presence of the large imaginary phonon frequencies around the K point. Alternatively, our calculations suggest a new ground state phase which crystalizes in the P3c1 structure with a buckled graphite-like Na/Bi sheets, which is both energetically and dynamically more stable. Moreover, the calculations also uncovered that the P3c1 phase at the ground state is also a topological 3D Dirac semimetal, being exactly the same as the electronic states of the metastable P6 3 /mmc phase.

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mentioning

confidence: 96%

The three-dimensional topological Dirac semimetal Na$_3$Bi: the ground state phase

Cheng¹,

Li²,

Chen³

et al. 2014

Preprint

View full text Add to dashboard Cite

show abstract

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Crystal structure of sodium dipotassium arsenide, NaK2As

Cited by 1 publication

References 1 publication

The three-dimensional topological Dirac semimetal Na$_3$Bi: the ground state phase

The three-dimensional topological Dirac semimetal Na$_3$Bi: the ground state phase

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