Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy M x Zn1- x O

Jinying Yu; Mingke Zhang; Zihan Zhang; Shangwei Wang; Yelong Wu

doi:10.1039/c9ra00362b

Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy M _x Zn_{1- x} O

RSC Adv. 2019 Mar 13;9(15):8507-8514. doi: 10.1039/c9ra00362b. eCollection 2019 Mar 12.

Authors

Jinying Yu¹, Mingke Zhang¹, Zihan Zhang^{2

3}, Shangwei Wang¹, Yelong Wu^{2

3}

Affiliations

¹ School of Physics, Northwest University Xi'an Shaanxi 710069 China.
² Key Laboratory of Nonequilibrium Synthesis and Modulation of Condensed Matter (Xi'an Jiaotong University), Ministry of Education Xi'an Shaanxi 710049 China yelongwu@xjtu.edu.cn.
³ Shaanxi Key Laboratory of Quantum Information and Quantum Optoelectronic Devices, Xi'an Jiaotong University Xi'an Shaanxi 710049 China.

Abstract

Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rock salt (B1), zinc-blende (B3) and wurtzite (B4) phases, including the structural parameters, bulk moduli, band gaps and deformation potentials. Our results agree well with the experimental data and other theoretical results, and give a better understanding of the relationship between the geometric and electronic structure. After calculating the band alignment, we find that in both the B1 and B3 structures, the valence band maximum (VBM) has an obvious decrease from BeO to MgO to CaO, then it goes up from SrO to BaO to ZnO to CdO. Moreover, the properties of the ternary alloys M _x Zn_1-x O were studied through the application of the special quasi-random structure method. The critical value of the ZnO composition for the transition from the B3 structure to the B1 structure gradually increases from (Ca, Zn)O to (Mg, Zn)O to (Sr, Zn)O to (Ba, Zn)O to (Cd, Zn)O, indicating that (Ca, Zn)O can exist in the B3 structure with the lowest ZnO composition. These results provide a good guideline for the accessible phase space in these alloy systems.