Elastic properties,Debye temperature,density of states and electron–phonon coupling of ZrB12 under pressure |
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| Authors: | R Escamilla M Romero F Morales |
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| Institution: | 1. Euratom/CIEMAT Association, Avenida Complutense 22, 28040 Madrid, Spain;2. Centro de Micro-Análisis de Materiales (CMAM), Universidad Autónoma Madrid, 28049 Madrid, Spain;1. Dpto Estructuras y Física, ETSAM, Universidad Politécnica de Madrid, 28040 Madrid, Spain;2. CITIMAC, Facultad de Ciencias, Universidad de Cantabria, 39005 Santander, Spain;3. ISIS Neutron and Muon Facility, Rutherford Appleton Laboratory, Chilton OX11 0QX, United Kingdom;4. SpLine CRG BM25 Beamline, The European Synchrotron, 71, Avenue des Martys, 38000 Grenoble, France;5. Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas (ICMM-CSIC), 28049 Madrid, Spain;6. Institute of Physics, Kazan Federal (Volga region) University, Kremlevskaya Str. 18, 420008 Kazan, Russia;7. Kazan State Power Engineering University, 51 Krasnoselskaya Str., 420066 Kazan, Russia;1. Dpto Estructuras y Física, ETSAM, Universidad Politécnica de Madrid, Madrid, Spain;2. Instituto de Física, Universidade Estadual de Campinas, Campinas, Sao Paulo, Brazil;3. Dpto Física, Universidade Estadual de Maringa, Maringá, Paraná, Brazil;4. Dpto CITIMAC, Facultad de Ciencias, Universidad de Cantabria, Santander, Spain |
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| Abstract: | The structural parameters, elastic constants and the electronic density of states of ZrB12 under pressure are determined using first-principles calculations with plane-wave pseudopotential density functional theory, within the generalized gradient approximation. From the elastic constants the elastic parameters and Debye temperature were calculated. They increase as the pressure is increased. The density of states at the Fermi level decreases as pressure is increased, changing from 0.576 to 0.515. Using the Debye temperature and the McMillan equation, the electron–phonon coupling constant was obtained as a function of pressure. It is found that the electron–phonon coupling constant is proportional to the logarithm of the ratio between the value of the Debye temperature and the value of the superconducting critical temperature. |
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