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Tuning spin state of Ru4+ ion and Jahn-Teller distortion in cubic SrRuO3 system by controlling in-plane strain: A first-principle study
Wulandari R.D.a, Muhammady S.a, Darma Y.a
a Quantum Semiconductor and Devices Lab, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2019 Elsevier LtdWe report the electronic and magnetic properties of the ferromagnetic metallic SrRuO3 system using the plane-wave method within the GGA. The initial evaluation of the effect of effective Hubbard energy (Ueff = U − J) on crystal structure reveals the fully-optimized lattice parameters of a = 4.0496 and 4.0615 Å for Ueff = 0 and 2.9 eV, respectively. Then, we control the in-plane strain (εxx) in the range of εxx = −0.2 to −2.0% within the GGA + U. For all εxx values, the metallic behavior comes from the spin-up Ru 4d-eg and spin-down Ru 4d-t2g states overlapping the Fermi energy level. We find that the increment of the absolute value of εxx (|εxx|) enhances the local magnetic moment of Ru4+ ion, which exhibits the mixed low-spin and high-spin states. Interestingly, the increment of |εxx| enhances the Jahn-Teller distortion, the high-spin state contribution, and the exchange splitting between spin-up and spin-down states in Ru4+ 4d orbital. Additionally, the increment of |εxx| also increases and decreases the local magnetic moments of xy-plane and z-axis O2- ions, respectively. Our result highlights the significant role of εxx in tuning the spin state and Jahn-Teller distortion of Ru4+ ion in the system, which is essential for novel magnetic device applications.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Device application,Electronic and magnetic properties,Exchange splitting,Ferromagnetic metallic,First-principle study,Local magnetic moments,Spin state,SrRuO3[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Jahn-teller distortion,Magnetic properties,Spin state,SrRuO3,Strain[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][{‘$’: ‘This work was partly funded by the Ministry of Research, Technology and Higher Education of the Republic of Indonesia and ITB 2019 research programs. S. M. acknowledges the Postdoctoral 2019 program of WCU-Institut Teknologi Bandung, Indonesia.’}, {‘$’: ‘This work was partly funded by the Ministry of Research, Technology and Higher Education of the Republic of Indonesia and ITB 2019 research programs . S. M. acknowledges the Postdoctoral 2019 program of WCU-Institut Teknologi Bandung, Indonesia .’}][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1016/j.jpcs.2019.109225[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]