115 citations
- Centre d’Élaboration de Matériaux et d’Études StructuralesFR1 paper
- Centre National de la Recherche ScientifiqueFR1 paper
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR1 paper
- École PolytechniqueFR1 paper
- Laboratoire de physique des SolidesFR1 paper
- Nikolaev Institute of Inorganic ChemistryRU1 paper
- Université Paris-SudFR1 paper
6 papers · 1 filter
Ab initio study of bilateral doping within the MoS2-NbS2 system
Viktoriya V. Ivanovskaya, Alberto Zobelli, Alexandre Gloter +3
We present a systematic study on the stability and the structural and electronic properties of mixed molybdenum-niobium disulphides. Using density functional theory we investigate…
Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations
I. R. Shein, A. L. Ivanovskii
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation…
Atomic models of non-stoichiometric layered diborides MB (M = Mg, Al, Zr and Nb) from first principles
I. R. Shein, A. L. Ivanovskii
Two atomic models of non-stoichiometric metal diborides MB are now assumed: (i) the presence of cation vacancies and (ii) the presence of 'super-stoichiometric' boron w…
New phases in the Ba-Ce(M)-O systems (M = Ga, In)
N. I. Matskevich, T. I. Chupahina, G. V. Bazuev +1
A new and known barium cerates doped by In and Ga were synthesized in air at 1700 K. The synthesis was performed by solid state reactions from BaCO3, CeO2, In2O3 or Ga2O3. X-ray di…
FP-LMTO studies of hypothetical compounds with the beta$-SiAlON-like structure in Si--(Mg,Al)--O--N systems
S. V. Okatov
The electronic and energy properties of beta-Si3N4 (a), Si{6-x}AlxOxN{8-x} (b) and the hypothetical ordered solid solutions Si{6-x}MgxO{2x}N{8-2x} (c), Si{6-x}MgxOxN{8-2x}Sx (d), S…
Atomic ordering effects and bond indices in quaternary systems Si-(Be,Al)-O-N
S. V. Okatov
We propose a microscopic method for modeling atomic ordering effects in multi-component solid solutions, which is based on minimizing the number of unfavorable interatomic bonds in…