Please use this identifier to cite or link to this item: https://has.hcu.ac.th/jspui/handle/123456789/1966
Title: Lattice dynamic stability and electronic structures of ternary hydrides La1-xYxH3 via first-principles cluster expansion
Authors: Prutthipong Tsuppayakorn-aek
Wiwittawin Sukmas
Prayoonsak Pluengphon
Burapat Inceesungvorn
Piya Phansuke
Pungtip Kaewtubtim
Rajeev Ahuja
Thiti Bovornratanaraks
Wei Luo
พฤทธิพงษ์ ทรัพยากรเอก
วิวิธวินท์ สุขมาศ
ประยูรศักดิ์ เปลื้องผล
บูรภัทร์ อินทรีย์สังวร
ปิยะ ผ่านศึก
พวงทิพย์ แก้วทับทิม
ธิติ บวรรัตนารักษ์
Chulalongkorn University. Faculty of Science
Chulalongkorn University. Faculty of Science
Huachiew Chalermprakiet University. Faculty of Science and Technology
Chiang Mai University. Faculty of Science
Prince of Songkla University. Faculty of Science and Technology
Prince of Songkla University. Faculty of Science and Technology
Uppsala University. Department of Physics and Astronomy
Chiang Mai University. Faculty of Science
Uppsala University. Department of Physics and Astronomy
Keywords: แลนทานัมเดคาไฮไดรด์
Lanthanum hydride
โครงสร้างอิเล็กตรอน
Electronic structure
Lattice dynamics
Issue Date: 2022
Citation: RSC Advances 41, 2022
Abstract: Lanthanum hydride compounds LaH3 become stabilized by yttrium substitution under the influence of moderate pressure. Novel materials with a wide range of changes in the structural properties as a function of hydrogen are investigated by means of the first-principles cluster expansion technique. Herein, the new compounds La 1Àx Y x H 3 , where 0 # x # 1, are determined to adopt tetragonal structures under high-pressure with the compositions La 0.8 Y 0.2 H 3 , La 0.75 Y 0.25 H 3 , and La 0.5 Y 0.5 H 3. The corresponding thermodynamic and dynamical stabilities of the predicted phases are confirmed by a series of calculations including, for example, phonon dispersion, electronic band structure, and other electronic characteristics. According to the band characteristics, all hydrides except that of I4 1 /amd symmetry are semiconductors. The tetragonal La 0.5 Y 0.5 H 3 phase is found to become semi-metallic, as confirmed by adopting the modified Becke-Johnson exchange potential. The physical origins of the semiconductor properties in these stable hydrides are discussed in detail. Our findings provide a deeper insight into this class of rare-earth ternary hydrides.
URI: https://has.hcu.ac.th/jspui/handle/123456789/1966
Appears in Collections:Science and Technology - Artical Journals

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