Pressure-induced phase transformations of LiGaO2: First principles study

• Wutthigrai Sailuam^a, b, c, , 
• Kanoknan Sarasamak^d, 
• Miguel Angel Mendez Polanco^e, 
• Sukit Limpijumnong^a, b, c, 

• ^a School of Physics and NANOTEC-SUT Center of Excellence on Advanced Functional Nanomaterials, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand
• ^b Synchotron Light Resesearch Institude, Nakhon Ratchasima 30000, Thailand
• ^c Thailand Center of Excellence in Physics (ThEP Center), Commission on Higher Education, Bangkok 10400, Thailand
• ^d College of Nanotechnology, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand
• ^e Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, United States

Available online 26 May 2017

Abstract

Phase transformations of β-LiGaO₂ (Pna2₁) under different pressure conditions are studied using first principles calculations. Under specific conditions, LGO can exist in various structures some of which have not been previously reported (oP16 and P4₁2₁2). Under sufficiently strong hydrostatic pressure, LGO can transform into a rocksalt-like structure. Under strong uniaxial stress LGO can transform into a tetragonal structure or an orthorhombic structure depending on the orientation of the applied stress. The stability of different crystal structures under different applied stresses and the phase transformation processes are studied by calculating the enthalpy surfaces and transformation barriers under different stresses.

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