Hybrid-Density Functional Calculations of Structural, Electronic, Magnetic, and Thermodynamic Properties of <i>α</i>-Cu<sub>2</sub>P<sub>2</sub>O<sub>7</sub>

Hybrid-Density Functional Calculations of Structural, Electronic, Magnetic, and Thermodynamic Properties of <i>α</i>-Cu<sub>2</sub>P<sub>2</sub>O<sub>7</sub>

We present a comparative study (using PBE, PBE0, and HSE functionals) of electronic and atomic structure, magnetism, and phonon dispersion relations of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>α</m...

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Bibliographic Details
Main Authors: Xiaoyong Yang, Ping Zhang, Pavel Korzhavyi
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:Applied Sciences
Subjects:
copper pyrophosphate
hybrid-functional calculations
elastic properties
electronic structure
antiferromagnetism
phonon dispersion relations
Online Access:https://www.mdpi.com/2076-3417/13/1/498

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https://www.mdpi.com/2076-3417/13/1/498

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