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Electronic and structural properties of cementite-type M3X (M = Fe, Co, Ni; X = C or B) by first principles calculations

Physica. B, Condensed matter, 2006-01, Vol.371 (1), p.126-132

2006

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Elastic, electronic properties and intra-atomic bonding in orthorhombic and tetragonal polymorphs of BaZn2As2 from first-principles calculations

Journal of alloys and compounds, 2014, Vol.583, p.100-105

2014

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ELECTRONIC STRUCTURE, CHEMICAL BONDING, AND PHASE STABILITY OF THORIUM BORIDES ThB4, ThB6 AND ThB12

Journal of structural chemistry, 2022-12, Vol.63 (12), p.1943-1948

Shein, I. R.

2022

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First-principles calculations of the elastic and electronic properties of the cubic perovskites SrMO3 (M = Ti, V, Zr and Nb) in comparison with SrSnO3

Solid state sciences, 2008-02, Vol.10 (2), p.217-225

2008

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Elastic properties and chemical bonding in ternary arsenide SrFe2As2 and quaternary oxyarsenide LaFeAsO : Basic phases for new 38-55 K superconductors from first principles

Physica. C, Superconductivity, 2009, Vol.469 (1), p.15-19

2009

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The influence of strontium deficiency on thermodynamics of defect formation, structural stability and electrical transport of SrFe0.5Ta0.5O3−δ-based solid solutions with an excess tantalum content

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (39), p.26692-26715

2023

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Pressurized Phase Transitions Cascade in BaMn2P2 and BaMn2As2

JETP letters, 2024-07, Vol.120 (2), p.140-145

2024

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Structural, elastic and electronic properties of superconducting anti-perovskites MgCNi3, ZnCNi3 and CdCNi3 from first principles

Physica. C, Superconductivity, 2008-01, Vol.468 (1), p.1-6

2008

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Electronic band structure, optical absorption and photocatalytic activity of anatase doped with bismuth or carbon

Journal of alloys and compounds, 2013-01, Vol.548, p.46-51

2013

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Electronic and Magnetic Properties of Superconducting Sr4V2Fe2As2O6 Versus Sr4Sc2Fe2As2O6

Journal of superconductivity and novel magnetism, 2009-10, Vol.22 (7), p.613-617

2009

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Structural, electronic properties and inter-atomic bonding in layered chalcogenide oxides LaMChO (where M = Cu, Ag, and Ch = S, Se) from FLAPW-GGA calculations

Solid state sciences, 2012, Vol.14 (1), p.89-93

2012

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Structural, Electronic Properties and Fermi Surface of ThCr2Si2-Type Tetragonal KFe2S2, KFe2Se2, and KFe2Te2 Phases as Parent Systems of New Ternary Iron-Chalcogenide Superconductors

Journal of superconductivity and novel magnetism, 2011-11, Vol.24 (8), p.2215-2221

2011

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Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26–52 K superconducting materials from first principles

Scripta materialia, 2008-11, Vol.59 (10), p.1099-1102

2008

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Electronic band structure and inter-atomic bonding in tetragonal BiOCuS as a parent phase for novel layered superconductors

Solid state communications, 2010-04, Vol.150 (13), p.640-643

2010

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Electronic bands, Fermi surface, and elastic properties of new 4.2 K superconductor SrPtAs with a honeycomb structure from first principles calculations

Physica. C, Superconductivity, 2011-10, Vol.471 (19), p.594-596

2011

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Electronic Structure of InCo2As2 and KInCo4As4: LDA + DMFT

JETP letters, 2023, Vol.117 (1), p.61-67

2023

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Anatomy of the Band Structure of the Newest Apparent Near-Ambient Superconductor LuH3 –xNx

JETP letters, 2023-11, Vol.118 (9), p.693-699

2023

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Structural, elastic and electronic properties and formation energies for hexagonal (W0.5Al0.5)C in comparison with binary carbides WC and Al4C3 from first-principles calculations

Physica. B, Condensed matter, 2008-08, Vol.403 (17), p.2654-2661

2008

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Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M2C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

Physics of the solid state, 2018-02, Vol.60 (2), p.213-224

2018

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Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations

Solid state sciences, 2010-05, Vol.12 (5), p.814-817

2010

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Structural, electronic and magnetic properties of η carbides (Fe 3W 3C, Fe 6W 6C, Co 3W 3C and Co 6W 6C) from first principles calculations

Physica. B, Condensed matter, 2009-11, Vol.404 (20), p.3544-3549

2009

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Influence of carbon, nitrogen and oxygen impurities on the ductility and electronic properties of fcc iridium: First-principles study

Solid state communications, 2009-11, Vol.149 (41), p.1807-1809

2009

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Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3

Physica status solidi. PSS-RRL. Rapid research letters, 2007-05, Vol.1 (3), p.89-91

2007

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First-principles study on the structural, cohesive and electronic properties of rhombohedral Mo2B5 as compared with hexagonal MoB2

Physica. B, Condensed matter, 2007, Vol.387 (1-2), p.184-189

2007

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Stability, structural, elastic, and electronic properties of polymorphs of the superconducting disilicide YIr2Si2

Physica. B, Condensed matter, 2011-10, Vol.406 (19), p.3525-3530

SHEIN, I. R

2011

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Electronic and structural properties of cementite-type M3X (M = Fe, Co, Ni; X = C or B) by first principles calculations

Elastic, electronic properties and intra-atomic bonding in orthorhombic and tetragonal polymorphs of BaZn2As2 from first-principles calculations

ELECTRONIC STRUCTURE, CHEMICAL BONDING, AND PHASE STABILITY OF THORIUM BORIDES ThB4, ThB6 AND ThB12

First-principles calculations of the elastic and electronic properties of the cubic perovskites SrMO3 (M = Ti, V, Zr and Nb) in comparison with SrSnO3

Elastic properties and chemical bonding in ternary arsenide SrFe2As2 and quaternary oxyarsenide LaFeAsO : Basic phases for new 38-55 K superconductors from first principles

The influence of strontium deficiency on thermodynamics of defect formation, structural stability and electrical transport of SrFe0.5Ta0.5O3−δ-based solid solutions with an excess tantalum content

Pressurized Phase Transitions Cascade in BaMn2P2 and BaMn2As2

Structural, elastic and electronic properties of superconducting anti-perovskites MgCNi3, ZnCNi3 and CdCNi3 from first principles

Electronic band structure, optical absorption and photocatalytic activity of anatase doped with bismuth or carbon

Electronic and Magnetic Properties of Superconducting Sr4V2Fe2As2O6 Versus Sr4Sc2Fe2As2O6

Structural, electronic properties and inter-atomic bonding in layered chalcogenide oxides LaMChO (where M = Cu, Ag, and Ch = S, Se) from FLAPW-GGA calculations

Structural, Electronic Properties and Fermi Surface of ThCr2Si2-Type Tetragonal KFe2S2, KFe2Se2, and KFe2Te2 Phases as Parent Systems of New Ternary Iron-Chalcogenide Superconductors

Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26–52 K superconducting materials from first principles

Electronic band structure and inter-atomic bonding in tetragonal BiOCuS as a parent phase for novel layered superconductors

Electronic bands, Fermi surface, and elastic properties of new 4.2 K superconductor SrPtAs with a honeycomb structure from first principles calculations

Electronic Structure of InCo2As2 and KInCo4As4: LDA + DMFT

Anatomy of the Band Structure of the Newest Apparent Near-Ambient Superconductor LuH3 –xNx

Structural, elastic and electronic properties and formation energies for hexagonal (W0.5Al0.5)C in comparison with binary carbides WC and Al4C3 from first-principles calculations

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M2C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations

Structural, electronic and magnetic properties of η carbides (Fe 3W 3C, Fe 6W 6C, Co 3W 3C and Co 6W 6C) from first principles calculations

Influence of carbon, nitrogen and oxygen impurities on the ductility and electronic properties of fcc iridium: First-principles study

Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3

First-principles study on the structural, cohesive and electronic properties of rhombohedral Mo2B5 as compared with hexagonal MoB2

Stability, structural, elastic, and electronic properties of polymorphs of the superconducting disilicide YIr2Si2

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