2017/08/15 by Mostafa Youssef, Krystyn J. Van Vliet, Bilge Yildiz · 52 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Electric field #Electronic and Structural Properties of Oxides #Ferroelectric and Piezoelectric Materials #Magnetic field #Magnetization #Materials science #Oxygen #Phonon #Physical chemistry #Physics #Polarization (electrochemistry) #Polarization density #Semiconductor materials and devices #Softening #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.119.126002
published in Physical Review Letters 119(12), 126002 (American Physical Society) · This paper was accepted for publication in Physical Review Letters. A Link to the accepted abstract: https://journals.aps.org/prl/accepted/d7070Yf1Mfe1975061178757351719ba020145107
arxiv created 2017/08/15 · openalex publication_date 2017/09/21 · arxiv updated 2017/10/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
We demonstrate a thermodynamic formulation to quantify defect formation energetics in an insulator under a high electric field. As a model system, we analyzed neutral oxygen vacancies (color centers) in alkaline-earth-metal binary oxides using density functional theory, Berry phase calculations, and maximally localized Wannier functions. The work of polarization lowers the field-dependent electric Gibbs energy of formation of this defect. This is attributed mainly to the ease of polarizing the two electrons trapped in the vacant site, and secondarily to the defect induced reduction in bond stiffness and softening of phonon modes. The formulation and analysis have implications for understanding the behavior of insulating oxides in electronic, magnetic, catalytic, and electrocaloric devices under a high electric field.