Investigation of high pressure phase transition and electronic properties of Lutetium Nitride

26th IUPAP Conference on Computational Physics

物理学;计算机科学

Singh, Sanjay Kumar^1 ; Verma, U.P.^1

School of Studies in Physics, Jiwaji University, Gwalior-MP

474011, India^1

关键词: Ab initio calculations;    Experimental values;    Generalized gradient approximations;    Ground state properties;    High-pressure phase transitions;    Phase transition properties;    Pressure derivatives;    Relative stabilities;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/640/1/012029/pdf
DOI  :  10.1088/1742-6596/640/1/012029

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

In the present manuscript we have investigated the structural, electronic and phase transition properties of the heaviest lanthanide lutetium nitride (LuN) compound using an ab initio calculations based on the density functional theory with Perdrew, Burke and Ernzerhof generalized gradient approximation (PBE-GGA) and Engel-Vosko(EV)-GGA as implemented in WIEN2k code. The basic ground state properties viz., lattice constants (a), bulk modulus (B0) and its pressure derivative (B0') and total energy (E0) are calculated. The calculated values of lattice constant is 4.76 A which is in good agreement with experimental value a= 4.76 A and other theoretical value. The relative stabilities of LuN at high pressures in the NaCl (B1), CsCl (B2), zinc blende (B3) and body centred tetragonal (BCT) structures are analysed. At compressed volumes, this compound is found to favour the CsCl phase rather the body centred tetragonal phase and zinc blende as observed in other lanthanum pnictides, which has been predicted by the total energy minimization. Under compression LuN undergoes a transition from NaCl to CsCl type structure at around 250.81 GPa with a volume collapse of 3.75%. To see the effect of functional we have also computed the band structure in B1 and B2 structure. Obtained result on band structure shows that LuN are semimetal by GGA while depicts semiconducting behaviour by EV-GGA. It shows metallic nature in B2 phase.