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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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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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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 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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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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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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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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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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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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Deformation and vibration of a spiral spring

International journal of solids and structures, 2015-07, Vol.64-65, p.166-175

2015

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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 and electronic properties and stability of SrThO3, SrZrO3 and ThO2 from first principles

Journal of nuclear materials, 2007-03, Vol.361 (1), p.69-77

2007

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Ab initio thermodynamic characteristics of the formation of oxygen vacancies, and boron, carbon, and nitrogen impurity centers in anatase

Physics of the solid state, 2018-01, Vol.60 (1), p.37-48

2018

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RHOMBOHEDRAL NIOBIUM MONOXIDE: THEORETICALLY PREDICTED HIGH- PRESSURE PHASE NbO

Journal of structural chemistry, 2022-10, Vol.63 (10), p.1639-1648

2022

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Elastic properties of antiperovskite-type Ni-rich nitrides MNNi3 (M=Zn, Cd, Mg, Al, Ga, In, Sn, Sb, Pd, Cu, Ag and Pt) as predicted from first-principles calculations

Physica. B, Condensed matter, 2010-11, Vol.405 (22), p.4615-4619

2010

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First-principle study of B1-like thorium carbide, nitride and oxide

Journal of nuclear materials, 2006-07, Vol.353 (1), p.19-26

2006

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Structural, elastic, electronic properties and Fermi surface for superconducting Mo2GaC in comparison with V2GaC and Nb2GaC from first principles

Physica. C, Superconductivity, 2010-07, Vol.470 (13-14), p.533-537

2010

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Li- and Na-doped bismuth titanate pyrochlores: From the point of view ab initio calculation and experiment

Solid state ionics, 2022-06, Vol.379, p.115904, Article 115904

2022

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Formation of Moments Influence Matrix in Frame Based on Graph of its Design Scheme

MATEC Web of Conferences, 2021, Vol.346, p.3087

2021

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Structural and Electronic Properties and Chemical Bonding in Layered 1111-Oxyarsenides LaRhAsO and LaIrAsO: AB Initio Simulation

Journal of structural chemistry, 2019-12, Vol.60 (12), p.1859-1867

2019

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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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Structure, thermal stability, optoelectronic and electrophysical properties of Mg- and Na-codoped bismuth niobate pyrochlores: Experimental and theoretical study

Journal of alloys and compounds, 2021-03, Vol.858, p.157742, Article 157742

2021

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Elastic and electronic properties of hexagonal and cubic polymorphs of tungsten monocarbide WC and mononitride WN from first-principles calculations

Physica Status Solidi (b), 2008-08, Vol.245 (8), p.1590-1597

2008

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

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

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

Electronic Structure of InCo2As2 and KInCo4As4: LDA + DMFT

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

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

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

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

Elastic, electronic properties and intra-atomic bonding in orthorhombic and tetragonal polymorphs of BaZn2As2 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

Deformation and vibration of a spiral spring

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

Elastic and electronic properties and stability of SrThO3, SrZrO3 and ThO2 from first principles

Ab initio thermodynamic characteristics of the formation of oxygen vacancies, and boron, carbon, and nitrogen impurity centers in anatase

RHOMBOHEDRAL NIOBIUM MONOXIDE: THEORETICALLY PREDICTED HIGH- PRESSURE PHASE NbO

Elastic properties of antiperovskite-type Ni-rich nitrides MNNi3 (M=Zn, Cd, Mg, Al, Ga, In, Sn, Sb, Pd, Cu, Ag and Pt) as predicted from first-principles calculations

First-principle study of B1-like thorium carbide, nitride and oxide

Structural, elastic, electronic properties and Fermi surface for superconducting Mo2GaC in comparison with V2GaC and Nb2GaC from first principles

Li- and Na-doped bismuth titanate pyrochlores: From the point of view ab initio calculation and experiment

Formation of Moments Influence Matrix in Frame Based on Graph of its Design Scheme

Structural and Electronic Properties and Chemical Bonding in Layered 1111-Oxyarsenides LaRhAsO and LaIrAsO: AB Initio Simulation

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

Structure, thermal stability, optoelectronic and electrophysical properties of Mg- and Na-codoped bismuth niobate pyrochlores: Experimental and theoretical study

Elastic and electronic properties of hexagonal and cubic polymorphs of tungsten monocarbide WC and mononitride WN from first-principles calculations

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