Full-potential calculations using the generalized-gradient corrections: structural properties of Ti, Zr and Hf under compression-Reference-Cited by-同舟云学术

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Full-potential calculations using the generalized-gradient corrections: structural properties of Ti, Zr and Hf under compression

Published:1998-01 Issue:1 Volume:77 Page:67-74
ISSN:1364-2812
Container-title:Philosophical Magazine B
language:en
Short-container-title:Philosophical Magazine B

Author:

Jomard G.¹²,Magaud L.³,Pasturel A.¹

Affiliation:

1. a Laboratoire de Physique Numérique, CNRS , 25 avenue des martyrs, BP 166, F-38042 , Grenoble Cedex 9 , France

2. b Laboratoire d'Etudes des Propriétés Electroniques des Solides, CNRS , 25 avenue des martyrs, BP 166, F-38042 , Grenoble Cedex 9 , France

3. c Commissariat à l'Energie Atomique Grenoble, DRN, DTP, SECC , 17 avenue des martyrs, F-38054 , Grenoble Cedex 9 , France

Publisher

Informa UK Limited

Subject

General Physics and Astronomy,General Chemical Engineering

Link

https://www.tandfonline.com/doi/pdf/10.1080/13642819808206383

Reference34 articles.

1. Crystal structures of Ti, Zr, and Hf under compression: Theory

2. Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation

3. Density-functional exchange-energy approximation with correct asymptotic behavior

4. Ground State of the Electron Gas by a Stochastic Method

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1. Study of Tritium Diffusivity in Pure and Sn-Defective Zr: A First-Principles Density Functional Theory Approach;The Journal of Physical Chemistry C;2023-06-23

2. Ab initio calculation of hafnium and zirconium melting curves via the Lindemann criterion;Physical Review B;2022-12-12

3. Pressure dependent ultrasonic properties of hcp hafnium metal;Zeitschrift für Naturforschung A;2021-04-26

4. Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials;The Journal of Physical Chemistry A;2021-03-01

5. Kinetics of Zr under shock-ramp compression;SCIENTIA SINICA Physica, Mechanica & Astronomica;2020-12-31

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