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The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…

Accurately predicting the Curie temperature ($T_c$) of ferroelectrics from first principles remains a major challenge, as theoretical estimates often fall significantly below experimental values. In this work, we investigate the origin of…

Materials Science · Physics 2026-01-21 Denan Li , Chris Ahart , Shi Liu

The functionality of ferroelectrics is often constrained by their Curie temperature, above which depolarization occurs. Lithium (Li) is the only experimentally known substitute that can increase the Curie temperature in ferroelectric…

Dielectric spectroscopy of $SrTiO_3$ single crystal over a broad range of microwave frequency using quasi $TE_{m,1,1}$ and quasi $TM_{m,1,1}$ modes reveals crystal asymmetry from typical measurement of $Q$-factor, transmission or frequency…

Materials Science · Physics 2025-05-22 M. A. Hosain , J-M. Le Floch , J. F. Bourhill , J. Krupka , M. E. Tobar

It has been known for a long time that the low temperature behavior shown by the dielectric constant of quantum paraelectric $SrTiO_{3}$ can not be fitted properly by Barrett's formula using a single zero point energy or saturation…

Materials Science · Physics 2009-11-11 Manuel I. Marques , Carmen Arago , Julio A. Gonzalo

In this work we explore the overall structural behaviour of the [(CH3)2NH2][Mn(HCOO)3] multiferroic compound across the temperature range where its ferroelectric transition takes place by means of calorimetry, thermal expansion measurements…

We study the phase transition behavior of the ferroelectric BaTi$_{0.8}$Zr$_{0.2}$O$_3$ in the paraelectric region. The temperature dependencies of thermal, polar, elastic and dielectric properties indicate the presence of local structures…

Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldable. However, the mechanisms of ferroelectric switching and…

Chemical Physics · Physics 2021-06-18 Xiaoqing Zhu , Wenbin Fan , Wei Ren , Yongle Li

Inspired by the recent discovery of a new polar metal LiReO$_3$ by K. Murayama, \textit{et al}, we calculate the temperature($T$)-dependent crystal structures of Li$B$O3 with $B$ = Ta, W, Re, Os, using the self-consistent phonon (SCPH)…

Materials Science · Physics 2024-04-02 Ryota Masuki , Takuya Nomoto , Ryotaro Arita , Terumasa Tadano

SrTiO$_{3}$ undergoes a cubic-to-tetragonal phase transition at 105K. This antiferrodistortive transition is believed to be in competition with incipient ferroelectricity. Substituting strontium by isovalent calcium induces a ferroelectric…

Measurements of the structure of hexagonal RMnO3 (R=rare earths (Ho) and Y) for temperatures significantly above the ferroelectric transition temperature (TFE) were conducted to determine the nature of the transition. The local and long…

Materials Science · Physics 2015-05-30 T. A. Tyson , T. Wu , H. Y. Chen , J. Bai , K. H. Ahn , K. I. Pandya , S. B. Kim , S. -W. Cheong

\ We combine density functional theory and molecular dynamics simulations to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr)TiO$_3$. On one hand, the macroscopic…

Materials Science · Physics 2023-08-28 Aris Dimou , Ankita Biswas , Anna Gruenebohm

The synthesis, structural, magnetic, thermal and transport properties are reported for polycrystalline PrIr3. At room temperature PrIr3 displays the rhombohedral space group R-3m and a PuNi3- type structure. At around 70 K a phase…

The normal ferroelectric to paraelectric phase transition in model ferroelectric materials such as BaTiO3 is typically characterized by a sharp, well-defined dielectric constant peak at a specific transition temperature. However, under…

Materials Science · Physics 2025-10-17 Prithwiraj Ganguly , Prashant Joshi , Maneesha Puthiyoth , Dilip Sasmal , Somaditya Sen

With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…

Materials Science · Physics 2023-11-10 Himanshu Joshi , Mateusz Wlazło , Harshan Reddy Gopidi , Oleksandr I. Malyi

Specific heat studies of the Sr$_{1-x}$Ba$_x$Mn$_{1-y}$Ti$_y$O$_3$ polycrystalline samples performed by the relaxation and DSC methods over the temperature range 2 - 450 K are reported. Anomalies accompanying the…

Statistical Mechanics · Physics 2025-07-31 J. Wieckowski , A. Szewczyk , M. U. Gutowska , B. Dabrowski

We report on a thermal-expansion study of the ferroelectric phase transition in insulating Sr$_{1-x}$Ca$_x$TiO$_3$ ($x=0.009$) and its evolution upon increasing charge-carrier concentration up to $n\simeq 60 \times 10^{19}$cm$^{-3}$.…

Magnetotransport and superconducting properties are investigated for uniformly La-doped SrTiO3 films and GdTiO3/SrTiO3 heterostructures, respectively. GdTiO3/SrTiO3 interfaces exhibit a high-density two-dimensional electron gas on the…

We report the observation of a phase transition in a KTaO$_3$ crystal, corresponding to a paraelectric-to-ferroelectric transition. The crystal was placed inside a copper cavity to form a dielectric-loaded microwave cavity, and the…

Materials Science · Physics 2025-07-23 Zijun C. Zhao , Jeremy F. Bourhill , Maxim Goryachev , Aleksey Sadekov , Michael E. Tobar

We report the temperature dependent capacitance-voltage characteristics of Pt/SrTiO3 Schottky diodes fabricated using compressively strained SrTiO3 thin films grown on (LaAlO3)0.3(Sr2AlTaO6)0.7 (LSAT) substrates. The measurements reveal a…

Materials Science · Physics 2015-11-10 Amit Verma , Santosh Raghavan , Susanne Stemmer , Debdeep Jena
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