Electronic structure, elasticity and hardness of diborides of zirconium and hafnium: First principles calculations

Zhang, Xinghong; Luo, Xiaoguang; Han, Jiecai; Li, Jinping; Han, Wenbo

doi:10.1016/j.commatsci.2008.04.002

Cited by 150 publications

(87 citation statements)

References 48 publications

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“…Quite a number of theoretical studies of the electronic properties of the diborides are known to date [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23]. Ivanovskii et al [9] performed full potential linear muffin-tin orbital (FP-LMTO) calculations of all hexagonal diborides of 3d (Sc, Ti, ..., Fe), 4d (Y, Zr, ..., Ru), and 5d (La, Hf, ..., Os) metals and analyzed the variations in their chemical stability and some other properties (e.g., melting temperatures, enthalpies of formation).…”

Section: Introductionmentioning

confidence: 99%

Electronic structure, phonon spectra and electron–phonon interaction in ScB2

Sichkar

Antonov

2013

Low Temperature Physics

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The electronic structure, Fermi surface, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of electrical resistivity of the ScB 2 diboride were investigated from first principles using the fully relativistic and full potential linear muffin-tin orbital methods. The calculations of the dynamic matrix were carried out within the framework of the linear response theory. A good agreement with experimental data of electronphonon spectral functions, electrical resistivity, cyclotron masses and extremal cross sections of the Fermi surface was achieved.

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Section: Introductionmentioning

confidence: 99%

Electronic structure, phonon spectra and electron–phonon interaction in ScB2

Sichkar

Antonov

2013

Low Temperature Physics

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“…Burdett et al, 35 on the basis of orbital overlap, indicated the importance of the interaction of orbitals of the metal with those of a graphite-like net of boron atoms as well as the interaction with those of other metals in influencing the properties of these species. The bonding nature, elastic property and hardness were investigated by Zhang et al 47 for ZrB 2 using the plane-wave pseudopotential method. The stiffness and the thermal expansion coefficient of ZrB 2 were calculated using the density functional theory formalism by Milman et al in Ref.…”

Section: Introductionmentioning

confidence: 99%

“…32,33 First-principles calculations of the electronic structure of diborides have been widely presented. [25][26][27]30,[34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51] Despite a lot of publications, there are still many open questions related to the electronic structure and physical properties of transition metal diborides. Ihara et al 27 calculated the band structure and the density of states (DOS) of ZrB 2 by using an augmented plane wave method.…”

Section: Introductionmentioning

confidence: 99%

Comparative study of the electronic structure, phonon spectra, and electron-phonon interaction of ZrB2and TiB2

2013

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The electronic structure, optical and x-ray absorption spectra, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of electrical resistivity of the MB2 (M=Ti and Zr) diborides were investigated from first principles using the full potential linear muffin-tin orbital method. The calculations of the dynamic matrix were carried out within the framework of the linear response theory. A good agreement with experimental data of optical and x-ray absorption spectra, phonon spectra, electron-phonon spectral functions, electrical resistivity, cyclotron masses and extremal cross sections of the Fermi surface was achieved.

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“…Lattice dynamical effects are considered, including phonon dispersions, vibrational densities of states, and specific heat curves. The bonding nature, elastic property and hardness are investigated by Zhang et al [11] for HfB 2 using the first principles total-energy plane-wave pseudopotential (PW-PP) method. They also reported the elastic anisotropy, Poisson ratio, hardness, and Debye temperature in HfB 2 .…”

Section: Introductionmentioning

confidence: 99%

Interaction between Electron and Phonon Subsystems in Hafnium Diboride

Sichkar¹

2016

Metallofiz. Noveishie Tekhnol.

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Ab initio calculation of the electron-phonon coupling functions is carried out, using full potential LMTO method. Low value of the averaged electronphonon interaction constant for HfB 2   0.17 indicates that there is no evidence of superconductivity in this compound. Electrical resistivity and anisotropy factor  z / x  1.079 (T  300 K) are theoretically calculated. A good agreement with experimental data of electrical resistivity is achieved. Comparative analysis of ABINIT, SIESTA, VASP, and present LMTO method for phonon spectra calculating is performed.Ab initio розрахунок функцій електрон-фононного зв'язку виконано за методом ЛМТО з використанням повного потенціалу. Низьке значення усередненої константи електрон-фононної взаємодії для HfB 2   0,17 сві-дчить, що немає підстав для виникнення надпровідного стану в цій спо-луці. Вперше було розраховано електричний опір і коефіцієнт анізотропії  z / x  1,079 (Т  300 К) для дибориду гафнію. Було досягнуто добру узго-дженість з експериментальними даними для електричного опору. У робо-ті виконано порівняльний аналіз результатів розрахунків фононних спе-ктрів методами ABINIT, SIESTA, VASP та запропонованим методом ЛМТО з детальним обговоренням одержаних відмінностей.Ab initio расчёт функций электрон-фононной связи выполнен в рамках метода ЛМТО с использованием полного потенциала. Низкое значение усреднённой константы электрон-фононного взаимодействия для HfB 2   0,17 свидетельствует, что нет оснований для возникновения сверхпро-водящего состояния в этом соединении. Впервые были рассчитаны элек-трическое сопротивление и коэффициент анизотропии  z / x  1,079 (Т  300 К) для диборида гафния. Было достигнуто хорошее согласие с экспериментальными данными для электрического сопротивления. В ра-боте выполнен сравнительный анализ результатов расчётов фононных спектров методами ABINIT, Siesta, VASP и предложенным методом ЛМТО с детальным обсуждением полученных различий.

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Electronic structure, elasticity and hardness of diborides of zirconium and hafnium: First principles calculations

Cited by 150 publications

References 48 publications

Electronic structure, phonon spectra and electron–phonon interaction in ScB2

Electronic structure, phonon spectra and electron–phonon interaction in ScB2

Comparative study of the electronic structure, phonon spectra, and electron-phonon interaction of ZrB2and TiB2

Interaction between Electron and Phonon Subsystems in Hafnium Diboride

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