First-principles self-consistent phonon approach to the study of the vibrational properties and structural phase transition of 
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Ehsan, Sohaib; Arrigoni, Marco; Blaha, Peter; Tröster, A.

doi:10.1103/physrevb.103.094108

Cited by 14 publications

(10 citation statements)

References 70 publications

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“…Advanced approaches now allow to directly access the renormalization of phonons by anharmonic effects and the temperature dependency of soft phonon modes, see for example. [ 47–58 ]…”

Section: Fundamentals Of Displacive Phase Transitionsmentioning

confidence: 99%

A Unifying Perspective of Common Motifs That Occur across Disparate Classes of Materials Harboring Displacive Phase Transitions

Grünebohm

Hütten

Böhmer

et al. 2023

Advanced Energy Materials

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Several classes of materials manifest displacive phase transitions, including shape memory alloys, many electronically correlated materials, superconductors, and ferroelectrics. Each of these classes of materials displays a wide range of fascinating properties and functionalities that are studied in disparate communities. However, these materials’ classes share similar electronic and phononic instabilities in conjunction with microstructural features. Specifically, the common motifs include twinned microstructures, anomalies in the transport behavior, softening of specific phonons, and frequently also (giant) Kohn anomalies, soft phonons, and/or nesting of the Fermi surface. These effects, phenomena, and their applications have until now been discussed in separate communities, which is a missed opportunity. In this perspective a unified framework is presented to understand these materials, by identifying similarities, defining a unified phenomenological description of displacive phase transitions and the associated order parameters, and introducing the main symmetry‐breaking mechanisms. This unified framework aims to bring together experimental and theoretical know‐how and methodologies across disciplines to enable unraveling hitherto missing important mechanistic understanding about the phase transitions in (magnetic) shape memory alloys, superconductors and correlated materials, and ferroelectrics. Connecting structural and electronic phenomena and microstructure to functional properties may offer so‐far unknown pathways to innovate applications based on these materials.

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“…Advanced approaches now allow to directly access the renormalization of phonons by anharmonic effects and the temperature dependency of soft phonon modes, see for example. [ 47–58 ]…”

Section: Fundamentals Of Displacive Phase Transitionsmentioning

confidence: 99%

A Unifying Perspective of Common Motifs That Occur across Disparate Classes of Materials Harboring Displacive Phase Transitions

Grünebohm

Hütten

Böhmer

et al. 2023

Advanced Energy Materials

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“…EHPs date back to Hooton in 1955 [1] and retain the analytical and computational convenience of the well‐known harmonic approximation while avoiding some of its worst limitations. They have recently been successfully used for the calculation of the phase diagram of Ti 1 − x Al x N [2], the anomalous thermal behavior of ScF 3 [3] and FeSi [4], the structural phase transitions of BaTiO 3 [5], SrTiO 3 [6] and SnSe [7, 8] as well as the stability of the high‐temperature cubic phase of HfO 2 [9].…”

Section: Introductionmentioning

confidence: 99%

Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations

Bichelmaier

Carrete

2023

Int J of Quantum Chemistry

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Given the cost of ab‐initio calculations, predictive studies of temperature‐dependent phenomena in strongly anharmonic systems pose a serious challenge. Using a relatively inexpensive surrogate model for the potential energy surface to build temperature‐dependent effective harmonic potentials is a possible solution. Automatic differentiation makes high‐order Taylor potentials as surrogate models a relatively accessible possibility. Here Lennard‐Jones clusters and solids are used as a test bench on which to perform a detailed analysis of such a procedure. It is found that results might only be valid in a narrow temperature regime, outside of which the local nature of Taylor expansions leads to drastic artifacts in the free energies and derived quantities such as the thermal expansion. Those shortcomings are traced to the limited flexibility of polynomials as approximants and are therefore fundamental. The observed behavior is confirmed using density functional theory on a five‐atom silver cluster. A global interpolation strategy, in the form of a neural‐network force field, is suggested as a better path to cost‐effective surrogate models.

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“…Consequently, the inclusion of temperature is a prominent theme in many current computational efforts. [ 1–8 ]…”

Section: Introductionmentioning

confidence: 99%

“…Consequently, the inclusion of temperature is a prominent theme in many current computational efforts. [1][2][3][4][5][6][7][8] In the present study we focus on hafnia, HfO 2 , which has a multifaceted phase diagram [9] and numerous industrially relevant applications, ranging from a high-κ gate dielectric for semiconductors in its amorphous [10] and (more recently suggested) tetragonal phase, [11] to a ferroelectric in its orthorhombic states [12] for e. g. nonvolatile memory applications. [13] An accurate DFT treatment of its temperature-dependent behavior has proven difficult to achieve in previous theoretical efforts.…”

Section: Introductionmentioning

confidence: 99%

Accurate First‐Principles Treatment of the High‐Temperature Cubic Phase of Hafnia

Bichelmaier

Carrete

Nelhiebel³

2022

Physica Rapid Research Ltrs

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HfO2 is an important high‐k dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its temperature‐dependent behavior is methodologically challenging. An approach based on self‐consistent, effective harmonic potentials (EHP) to study the potential energy surface (PES) of anharmonic materials is proposed. The introduction of a reweighting procedure enables the usage of unregularized regression methods by efficiently utilizing the information contained in every data point obtained from density functional theory. The approach is detailed and tested on the example of the high‐temperature cubic phase of HfO2. It is demonstrated how the correction term for the deviation between the EHP and the true PES can be calculated directly from the same sampling used for determining the EHP. The calculated temperature‐dependent physical properties are in agreement with existing experimental data, thereby opening for the predictive treatment of HfO2 over a wide temperature range.

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First-principles self-consistent phonon approach to the study of the vibrational properties and structural phase transition of BaTiO3

Cited by 14 publications

References 70 publications

A Unifying Perspective of Common Motifs That Occur across Disparate Classes of Materials Harboring Displacive Phase Transitions

A Unifying Perspective of Common Motifs That Occur across Disparate Classes of Materials Harboring Displacive Phase Transitions

Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations

Accurate First‐Principles Treatment of the High‐Temperature Cubic Phase of Hafnia

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