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- W2017457997 abstract "The structural and electronic properties of monophospides of Thorium, Uranium and Neptunium have been investigated using tight binding linear muffin‐in‐orbital (TB‐LMTO) method within the local density approximation (LDA). From present study with the help of total energy calculations it is found that ThP, UP and NpP are stable in NaCl– type structure under ambient pressure. The structure stability of ThP, UP and NpP changes under the application of pressure. We predict a structural phase transition from NaCl‐type (B1‐phase) structure to CsCl‐type (B2‐phase) structure for these phospides in the pressure range of 37.0–24.0 GPa (ThP to NpP). The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work." @default.
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- W2017457997 date "2011-01-01" @default.
- W2017457997 modified "2023-09-26" @default.
- W2017457997 title "Pressure Induced Structural Phase Transition in Actinide Monophospides: Ab Initio Calculations" @default.
- W2017457997 doi "https://doi.org/10.1063/1.3605760" @default.
- W2017457997 hasPublicationYear "2011" @default.
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