Explore the fascinating realm of comparing metal melting curves by applying the equation of state and Lindemann's law

2024-9-1

DFT based computational investigations of the physical properties of Chalcogenide Perovskites CsXS3 (X=P, Ta) for Optoelectronic and Photovoltaic Applications

2024-9-1

Two novel stable phases of polonium oxides with first-principle evolutionary algorithm

2024-9-1

Editorial Board

2024-9-1

Study of the Physical Properties of the Li2CuO2 Compound

2024-9-1

Magnetic ordering and the role of superexchange Ni-O-B-O-Ni upon the formation of magnetic order in ludwigite Ni2MnBO5 from first-principal calculations.

2024-9-1

Kinetics of the bcc to hcp phase transition in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e339" altimg="si1.svg"><mml:mrow><mml:mo>[</mml:mo><mml:mn>001</mml:mn><mml:mo>]</mml:mo></mml:mrow></mml:math>-oriented single crystal iron under ramp compression

2024-9-1

Exploring defect engineering in monolayer TiS<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si38.svg" display="inline" id="d1e1619"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> for next-generation electronic devices: Insights from first-principles study

2024-9-1

Investigation of direct small bandgap Cs2AuInX6 (X= F/Cl) double perovskites for energy harvesting technology employing DFT

2024-9-1

Study of Ultra-wide bandgap Beryllium based Perovskite ZBeF3 (Z = Na, Rb, Cs) Alloys for Smart Window Applications: A DFT Insights

2024-9-1

Effects of applied pressure on structural, electronic, and optical properties of magnesium incorporated wurtzite beryllium oxide at different magnesium compositions

2024-9-1

Empirical band-gap correction for LDA-derived atomic effective pseudopotentials

2024-9-1

AI-Driven Ensemble Learning for Accurate Seebeck Coefficient Prediction in Half-Heusler Compounds Based on Chemical Formulas.

2024-9-1

Spatial dynamics of electron density and incompressibility in monolayer graphene under quantum hall conditions

2024-9-1

The effect of pressure on the physical properties of ScFe2 Laves phases

2024-9-1

Insights into effect of dopant site and dopant concentration on structural, electronic and optical properties of GaNbO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si56.svg" display="inline" id="d1e1243"><mml:msub><mml:mrow/><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:math> and its implications on visible light photocatalytic behavior: An ab-initio study

2024-9-1

Unveiling the DFT perspectives on Structural, Elastic, Electronic, Optical and Thermal properties of XMn2As2 (X = Ca, Sr)

2024-9-1

Cation/Anion Codoped Ni -rich Layered Cathode for High- Performance Lithium- Ion Battery

2024-9-1

A Theoretical equation of state to formulate the melting curve of metals with varying pressure

2024-9-1

First-principles investigations of structural, electronic and optical properties of ternary chalcopyrite semiconductors <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mtext>CuIn</mml:mtext><mml:msub><mml:mi>Y</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.svg"><mml:mi>Y</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">S</mml:mi></mml:math>, <mml:math xmlns:mml="http://www.w3.org/1998/…

2024-9-1

A comparative spin orbit coupling DFT study of opto-electronic properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si36.svg" display="inline" id="d1e946"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Bi</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">Se</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/…

2024-8-10

Insight View of Thermal, Mechanical and Structural Behavior of Novel Double Perovskites Ba2XSbO6 (X = Sc, Y): A DFT Based Study

2024-8-3

DFT study of the electronic, optical and elastic properties of Cu2-xAgxMgSnS4 (x=0, 0.5, 1, 1.5, 2) alloys using TB-mBJ+U potential

2024-8-1

The structural stability and mechanical properties of doped Al2Cu precipitates with different elements by first-principles calculations

2024-8-1

Electronic and structural insights into boron nitride counterparts of Net-(Y,W)

2024-7-22

Study on the possibility of band gap widening of thermoelectric semiconductor α-SrSi2 by isoelectronic elements incorporation.

2024-7-6

Pressure and atomic size effects of IV cation on mechanical and electronic properties of Zn-IV-N2 (IV=Si, Ge and Sn): first principles calculation

2024-7-4

Theoretical investigation of structural and mechanical stability, electronic, optical, and transport behaviour of double halide perovskites K2GaBiX6 (X= Cl, Br, and I) for optoelectronic applications

2024-7-1

Structural, Electronic, Thermoelectric and Optical properties of 2D hexagonal Beryllium Telluride under DFT Investigation

2024-7-1

Novel Ternary Halide Perovskites - CaKI3 and CaRbI3 : Investigation of structural, electronic and optical properties for optoelectronic applications.

2024-7-1

Elastic-acoustic, optical and thermoelectric investigation of Cu6AsS5X (X= Br, I) for renewable energy applications

2024-7-1

Effect of V-VIB group ternary elements on the properties of Ti2AlM-type O-phases: A first-principles study

2024-7-1

First-principles calculations of optoelectronic characteristics of &amp; doped for energy renewable devices applications

2024-7-1

Innovative study and analysis on MAX phase (Ti3AlC2) A-layer atom solid solution with potential A site doped elements

2024-7-1

On the interplay of tetrahedral and octahedral hydrogen absorption sites in the Ti28V20Cr52 alloy: First principles study

2024-7-1

A Comprehensive First-principles Investigation of Structural, Electronic, Vibrational, Optical, Thermodynamic and Thermoelectric properties of LiZnAs

2024-7-1

Investigations of the Physical Behavior of Cr2PX (X = C and N) MAX Phases Through First-Principles Calculations

2024-7-1

Energetic, electronic structure and work function of the (0001), (10 0), and (11 0) BaAl2O4 surfaces; A first-principles study

2024-7-1

Dynamical stability, electronic and optical properties of AcAlO3 perovskite using mBJ and Hybrid functionals: A DFT approach.

2024-6-24

Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties

2024-6-18

Analysis of Na2CuP ternary semiconductor compound for optoelectronic application by first-principles methods using GGA and mGGA functionals

2024-6-13

Prediction of magnetic nature of oxide compositions by using machine learning models

2024-6-9

The electronic structures, half-metallic ferromagnetism, optical, and thermoelectric responses of the Co-doped Au2S chalcogenide compound

2024-6-7

Understanding the mechanical, Opto-electronic, and thermoelectric properties of lead-free Silver based perovskites Cs2YAgX6 (X=Cl, Br, I): A Computational Study

2024-6-6

A comparative ab-initio investigation of the physical properties of cubic Laves phase compounds XBi2 (X = K, rb)

2024-6-1

Exploring ZnFeSnO4 Double Spinel: A Thorough Investigation of Mechanical, Dynamical, Magneto-Electronic properties and Lattice Thermal Conductivity

2024-6-1

Elastic and thermal properties of selected 211 MAX phases: A DFT study

2024-6-1

Investigation of electronic, elastic, dynamical, thermodynamic and thermoelectric properties of Cobalt based half-Heusler compounds

2024-6-1

Computational modeling study on the physical properties of Pd doped BaTiO3 perovskite

2024-6-1

A DFT study of structural, electronic, mechanical, optical, and hydrogen storage properties of quaternary hydride phase Li4BN3H10

2024-6-1