First-Principles Calculations of Electronic and Structural Properties of LaN under High Pressure
2013 ◽
Vol 331
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pp. 563-566
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Keyword(s):
An investigation on the electronic structures and structural stability of LaN under high pressure has been conducted using first-principles calculations based on density functional theory (DFT). At elevated pressures LaN is predicted to undergo a structural phase transition from NaCl-type to CsCl-type structure. The predicted transition pressure is 65 GPa. The result of elastic constants indicates that the NaCl-type structure is mechanically a stable structure and the CsCl-type strcture is not mechanically a stable one. The calculated band structure of LaN is semimetallic.the conduction and valence bands.
2012 ◽
Vol 550-553
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pp. 2805-2809
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2013 ◽
Vol 690-693
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pp. 559-563
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2014 ◽
Vol 577
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pp. 102-107
2019 ◽
2017 ◽
Vol 19
(5)
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pp. 3679-3687
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